2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

C31H45N3O4 — CID 11318426

IUPAC2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(35)27-18-14-25(15-19-27)23-34(30(36)31(37)38)24-26-16-20-28(21-17-26)33(2)3/h14-21H,4-13,22-24H2,1-3H3,(H,32,35)(H,37,38)
InChIKeyJUOFKQOSMWFMSN-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.02
Rot. Bonds17

About 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 11318426) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID11318426
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(35)27-18-14-25(15-19-27)23-34(30(36)31(37)38)24-26-16-20-28(21-17-26)33(2)3/h14-21H,4-13,22-24H2,1-3H3,(H,32,35)(H,37,38)
InChIKeyJUOFKQOSMWFMSN-UHFFFAOYSA-N
XLogP6.02
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid with MolForge

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Related Compounds

4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
CID 90774711
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
4-N-[4-(dimethylamino)phenyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048766
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 11318426) is 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is JUOFKQOSMWFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(35)27-18-14-25(15-19-27)23-34(30(36)31(37)38)24-26-16-20-28(21-17-26)33(2)3/h14-21H,4-13,22-24H2,1-3H3,(H,32,35)(H,37,38).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 523.72 g/mol, XLogP of 6.02, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 11318426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).