N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine

C55H88N6O11S2 — CID 162206478

IUPACN-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
SMILESC.CNCc1ccc(CNC(C)(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCOC=O)c(C)c1
InChIInChI=1S/C27H41N3O5S.C14H21NO6S.C13H22N2.CH4/c1-20-15-24(34-8)16-21(2)26(20)36(32,33)30(7)13-14-35-19-25(31)29(6)18-23-11-9-22(10-12-23)17-28-27(3,4)5;1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-20-10-21-9-16;1-13(2,3)15-10-12-7-5-11(6-8-12)9-14-4;/h9-12,15-16,28H,13-14,17-19H2,1-8H3;7-9H,5-6,10H2,1-4H3;5-8,14-15H,9-10H2,1-4H3;1H4
InChIKeyZSGJVNLHLZLGAA-UHFFFAOYSA-N
MW1073.47 g/mol
LogP7.51
Rot. Bonds25

About N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine

N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine (PubChem CID 162206478) has the molecular formula C55H88N6O11S2 and a molecular weight of 1073.47 g/mol. Its IUPAC name is N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
PubChem CID162206478
Molecular FormulaC55H88N6O11S2
Molecular Weight1073.47 g/mol
Exact Mass1072.60
IUPAC NameN-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
SMILESC.CNCc1ccc(CNC(C)(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCOC=O)c(C)c1
InChIInChI=1S/C27H41N3O5S.C14H21NO6S.C13H22N2.CH4/c1-20-15-24(34-8)16-21(2)26(20)36(32,33)30(7)13-14-35-19-25(31)29(6)18-23-11-9-22(10-12-23)17-28-27(3,4)5;1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-20-10-21-9-16;1-13(2,3)15-10-12-7-5-11(6-8-12)9-14-4;/h9-12,15-16,28H,13-14,17-19H2,1-8H3;7-9H,5-6,10H2,1-4H3;5-8,14-15H,9-10H2,1-4H3;1H4
InChIKeyZSGJVNLHLZLGAA-UHFFFAOYSA-N
XLogP7.51
TPSA194.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.47
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]acetamide;N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine;hydrochloride
CID 162116571
4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride
CID 158229929
N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
CID 70803851
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 57342678
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 59597572
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191698
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 25205540
N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116260

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine (CID 162206478) is N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine is C.CNCc1ccc(CNC(C)(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCOC=O)c(C)c1.
What is the InChIKey of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine?
The InChIKey is ZSGJVNLHLZLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5S.C14H21NO6S.C13H22N2.CH4/c1-20-15-24(34-8)16-21(2)26(20)36(32,33)30(7)13-14-35-19-25(31)29(6)18-23-11-9-22(10-12-23)17-28-27(3,4)5;1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-20-10-21-9-16;1-13(2,3)15-10-12-7-5-11(6-8-12)9-14-4;/h9-12,15-16,28H,13-14,17-19H2,1-8H3;7-9H,5-6,10H2,1-4H3;5-8,14-15H,9-10H2,1-4H3;1H4.
What are the key properties of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine?
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine has a molecular weight of 1073.47 g/mol, XLogP of 7.51, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 162206478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).