2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid

C16H16ClNO3 — CID 39436802

IUPAC2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO3/c1-21-15-4-2-3-12(9-15)10-18(11-16(19)20)14-7-5-13(17)6-8-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyCPGCYHHTMUBSLS-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid

2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid (PubChem CID 39436802) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
PubChem CID39436802
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO3/c1-21-15-4-2-3-12(9-15)10-18(11-16(19)20)14-7-5-13(17)6-8-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyCPGCYHHTMUBSLS-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[N-[(3-ethoxyphenyl)methyl]anilino]acetic acid
CID 39385265
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
1-N-ethyl-4-N,4-N-bis[(3-methoxyphenyl)methyl]-1-N-phenylbenzene-1,4-diamine
CID 70842745
N'-[(3-methoxyphenyl)methyl]-N'-phenylpropane-1,3-diamine
CID 28770483
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
4-chloro-N'-[2-[(3-methoxyphenyl)methyl-methylamino]acetyl]benzohydrazide
CID 2698184
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid (CID 39436802) is 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid is COc1cccc(CN(CC(=O)O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid?
The InChIKey is CPGCYHHTMUBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-21-15-4-2-3-12(9-15)10-18(11-16(19)20)14-7-5-13(17)6-8-14/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid?
2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid has a molecular weight of 305.76 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 39436802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).