2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid

C17H14ClN3O3 — CID 58654095

IUPAC2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid
SMILESN#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)O)c1
InChIInChI=1S/C17H14ClN3O3/c18-14-3-1-2-12(7-14)17(24)21-9-13-5-4-11(8-19)6-15(13)20-10-16(22)23/h1-7,20H,9-10H2,(H,21,24)(H,22,23)
InChIKeyZWXFPLHLVXCILQ-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.64
Rot. Bonds6

About 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid

2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid (PubChem CID 58654095) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid
PubChem CID58654095
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid
SMILESN#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)O)c1
InChIInChI=1S/C17H14ClN3O3/c18-14-3-1-2-12(7-14)17(24)21-9-13-5-4-11(8-19)6-15(13)20-10-16(22)23/h1-7,20H,9-10H2,(H,21,24)(H,22,23)
InChIKeyZWXFPLHLVXCILQ-UHFFFAOYSA-N
XLogP2.64
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid?
The IUPAC name of 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid (CID 58654095) is 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid.
What is the SMILES notation for 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid?
The canonical SMILES for 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid is N#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)O)c1.
What is the InChIKey of 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid?
The InChIKey is ZWXFPLHLVXCILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-14-3-1-2-12(7-14)17(24)21-9-13-5-4-11(8-19)6-15(13)20-10-16(22)23/h1-7,20H,9-10H2,(H,21,24)(H,22,23).
What are the key properties of 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid?
2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid has a molecular weight of 343.77 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid is sourced from PubChem (CID 58654095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).