3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene

C37H47FN2O3S — CID 142245393

IUPAC3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
SMILESC#Cc1cc(C)cc(F)c1.C=C(c1cc(C)cc(C(=O)NCC(O)CCOCCSc2ccccc2)c1)N(CCC)CCC
InChIInChI=1S/C28H40N2O3S.C9H7F/c1-5-13-30(14-6-2)23(4)24-18-22(3)19-25(20-24)28(32)29-21-26(31)12-15-33-16-17-34-27-10-8-7-9-11-27;1-3-8-4-7(2)5-9(10)6-8/h7-11,18-20,26,31H,4-6,12-17,21H2,1-3H3,(H,29,32);1,4-6H,2H3
InChIKeyNNEHPIKCGJIGKD-UHFFFAOYSA-N
MW618.86 g/mol
LogP7.49
Rot. Bonds16

About 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene

3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene (PubChem CID 142245393) has the molecular formula C37H47FN2O3S and a molecular weight of 618.86 g/mol. Its IUPAC name is 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
PubChem CID142245393
Molecular FormulaC37H47FN2O3S
Molecular Weight618.86 g/mol
Exact Mass618.33
IUPAC Name3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
SMILESC#Cc1cc(C)cc(F)c1.C=C(c1cc(C)cc(C(=O)NCC(O)CCOCCSc2ccccc2)c1)N(CCC)CCC
InChIInChI=1S/C28H40N2O3S.C9H7F/c1-5-13-30(14-6-2)23(4)24-18-22(3)19-25(20-24)28(32)29-21-26(31)12-15-33-16-17-34-27-10-8-7-9-11-27;1-3-8-4-7(2)5-9(10)6-8/h7-11,18-20,26,31H,4-6,12-17,21H2,1-3H3,(H,29,32);1,4-6H,2H3
InChIKeyNNEHPIKCGJIGKD-UHFFFAOYSA-N
XLogP7.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
CID 142245359
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-[2-hydroxy-4-[(3-methoxyphenyl)methoxy]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245411
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381
3-fluoro-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylbenzamide
CID 111477313
1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23398873
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
CID 158756822
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene?
The IUPAC name of 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene (CID 142245393) is 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene.
What is the SMILES notation for 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene?
The canonical SMILES for 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene is C#Cc1cc(C)cc(F)c1.C=C(c1cc(C)cc(C(=O)NCC(O)CCOCCSc2ccccc2)c1)N(CCC)CCC.
What is the InChIKey of 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene?
The InChIKey is NNEHPIKCGJIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S.C9H7F/c1-5-13-30(14-6-2)23(4)24-18-22(3)19-25(20-24)28(32)29-21-26(31)12-15-33-16-17-34-27-10-8-7-9-11-27;1-3-8-4-7(2)5-9(10)6-8/h7-11,18-20,26,31H,4-6,12-17,21H2,1-3H3,(H,29,32);1,4-6H,2H3.
What are the key properties of 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene?
3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene has a molecular weight of 618.86 g/mol, XLogP of 7.49, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene is sourced from PubChem (CID 142245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).