2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid

C25H24ClN3O4 — CID 67165287

IUPAC2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
SMILESCN(CC(=O)Nc1ccc(Cl)cc1C(=O)O)CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClN3O4/c1-29(15-22(30)27-21-13-12-19(26)14-20(21)25(32)33)16-23(31)28-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24H,15-16H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyHELKHIZKWNSCML-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.81
Rot. Bonds9

About 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid

2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid (PubChem CID 67165287) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
PubChem CID67165287
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
SMILESCN(CC(=O)Nc1ccc(Cl)cc1C(=O)O)CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClN3O4/c1-29(15-22(30)27-21-13-12-19(26)14-20(21)25(32)33)16-23(31)28-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24H,15-16H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyHELKHIZKWNSCML-UHFFFAOYSA-N
XLogP3.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid with MolForge

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Related Compounds

2-[[2-(benzhydrylamino)-2-oxoethyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 16554961
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
3-[[2-[[(3-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120208
2-[[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 27637883
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]amino]acetamide
CID 9348008
2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 9037147
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 16555132
5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
CID 141008006

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid (CID 67165287) is 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid is CN(CC(=O)Nc1ccc(Cl)cc1C(=O)O)CC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid?
The InChIKey is HELKHIZKWNSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-29(15-22(30)27-21-13-12-19(26)14-20(21)25(32)33)16-23(31)28-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24H,15-16H2,1H3,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid?
2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid has a molecular weight of 465.94 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 67165287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).