2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid

C25H26N2O3 — CID 59826363

IUPAC2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-26(19-24(28)29)16-22-12-14-23(15-13-22)25(30)27(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,28,29)
InChIKeyIEQNOAGASKSEPB-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.05
Rot. Bonds9

About 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid

2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid (PubChem CID 59826363) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
PubChem CID59826363
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-26(19-24(28)29)16-22-12-14-23(15-13-22)25(30)27(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,28,29)
InChIKeyIEQNOAGASKSEPB-UHFFFAOYSA-N
XLogP4.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dibenzyl-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 71063959
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
4-[[[2-(dibenzylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003318
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
N,N-dibenzyl-4-[2-(hydroxyamino)-2-oxoethyl]benzamide
CID 71519573
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
N,N-dibenzyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 1312535
4-[[2-[benzyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8900899
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-[benzyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 54808729
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid (CID 59826363) is 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid?
The InChIKey is IEQNOAGASKSEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-26(19-24(28)29)16-22-12-14-23(15-13-22)25(30)27(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,28,29).
What are the key properties of 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid?
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 59826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).