4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid

C18H20ClNO3 — CID 138505128

IUPAC4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H20ClNO3/c1-4-12-9-13(18(21)22)5-7-16(12)20-11(2)15-10-14(19)6-8-17(15)23-3/h5-11,20H,4H2,1-3H3,(H,21,22)
InChIKeyIPFNCMZYJKQNLZ-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.78
Rot. Bonds6

About 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid

4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid (PubChem CID 138505128) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
PubChem CID138505128
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H20ClNO3/c1-4-12-9-13(18(21)22)5-7-16(12)20-11(2)15-10-14(19)6-8-17(15)23-3/h5-11,20H,4H2,1-3H3,(H,21,22)
InChIKeyIPFNCMZYJKQNLZ-UHFFFAOYSA-N
XLogP4.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505269
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid
CID 100951906
4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodoaniline
CID 107632180
5-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-2-methoxyaniline
CID 43106131
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
CID 123382364
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375
(2S)-1-[1-(5-chloro-2-methoxyphenyl)ethylamino]propan-2-ol
CID 103906405
5-chloro-2-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43438309
N-[1-(5-chloro-2-methoxyphenyl)ethyl]-3-(methylamino)propanamide
CID 112515048

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid?
The IUPAC name of 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid (CID 138505128) is 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid.
What is the SMILES notation for 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid?
The canonical SMILES for 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1OC.
What is the InChIKey of 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid?
The InChIKey is IPFNCMZYJKQNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-4-12-9-13(18(21)22)5-7-16(12)20-11(2)15-10-14(19)6-8-17(15)23-3/h5-11,20H,4H2,1-3H3,(H,21,22).
What are the key properties of 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid?
4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid has a molecular weight of 333.82 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid is sourced from PubChem (CID 138505128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).