N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide

C91H93BrN4O16S2 — CID 159916831

IUPACN-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESCCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1O)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCBr)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCSCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO5S.C24H25NO5S.C22H22BrNO3.C19H17NO3/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-25(24(28)19-11-9-18(10-12-19)21-8-4-13-29-21)16-20-6-2-3-7-22(20)30-14-5-15-31-17-23(26)27;1-24(16-19-6-2-3-7-21(19)27-15-5-13-23)22(25)18-11-9-17(10-12-18)20-8-4-14-26-20;1-20(13-16-5-2-3-6-17(16)21)19(22)15-10-8-14(9-11-15)18-7-4-12-23-18/h4-6,8-15H,3,7,16-19H2,1-2H3;2-4,6-13H,5,14-17H2,1H3,(H,26,27);2-4,6-12,14H,5,13,15-16H2,1H3;2-12,21H,13H2,1H3
InChIKeyNXWVAYKVTKETDK-UHFFFAOYSA-N
MW1642.79 g/mol
LogP19.40
Rot. Bonds35

About N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide

N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide (PubChem CID 159916831) has the molecular formula C91H93BrN4O16S2 and a molecular weight of 1642.79 g/mol. Its IUPAC name is N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
PubChem CID159916831
Molecular FormulaC91H93BrN4O16S2
Molecular Weight1642.79 g/mol
Exact Mass1640.52
IUPAC NameN-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESCCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1O)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCBr)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCSCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO5S.C24H25NO5S.C22H22BrNO3.C19H17NO3/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-25(24(28)19-11-9-18(10-12-19)21-8-4-13-29-21)16-20-6-2-3-7-22(20)30-14-5-15-31-17-23(26)27;1-24(16-19-6-2-3-7-21(19)27-15-5-13-23)22(25)18-11-9-17(10-12-18)20-8-4-14-26-20;1-20(13-16-5-2-3-6-17(16)21)19(22)15-10-8-14(9-11-15)18-7-4-12-23-18/h4-6,8-15H,3,7,16-19H2,1-2H3;2-4,6-13H,5,14-17H2,1H3,(H,26,27);2-4,6-12,14H,5,13,15-16H2,1H3;2-12,21H,13H2,1H3
InChIKeyNXWVAYKVTKETDK-UHFFFAOYSA-N
XLogP19.40
TPSA245.32 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.79
LogP ≤ 519.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide with MolForge

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Related Compounds

ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
CID 145061898
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
4-(furan-2-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]-N-methylbenzamide
CID 121269395
4-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 121269426
N-[(5-bromo-2-hydroxyphenyl)methyl]-4-(furan-2-yl)-N-methylbenzamide
CID 121269393
4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-N-(trideuteriomethyl)benzamide
CID 121270177
ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
CID 121270288
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
4-(furan-2-yl)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide (CID 159916831) is N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide is CCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1O)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCBr)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCSCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is NXWVAYKVTKETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S.C24H25NO5S.C22H22BrNO3.C19H17NO3/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-25(24(28)19-11-9-18(10-12-19)21-8-4-13-29-21)16-20-6-2-3-7-22(20)30-14-5-15-31-17-23(26)27;1-24(16-19-6-2-3-7-21(19)27-15-5-13-23)22(25)18-11-9-17(10-12-18)20-8-4-14-26-20;1-20(13-16-5-2-3-6-17(16)21)19(22)15-10-8-14(9-11-15)18-7-4-12-23-18/h4-6,8-15H,3,7,16-19H2,1-2H3;2-4,6-13H,5,14-17H2,1H3,(H,26,27);2-4,6-12,14H,5,13,15-16H2,1H3;2-12,21H,13H2,1H3.
What are the key properties of N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide?
N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 1642.79 g/mol, XLogP of 19.40, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 159916831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).