2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid

C18H19NO5 — CID 785993

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVVCMUAMIHKGLDJ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid (PubChem CID 785993) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
PubChem CID785993
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVVCMUAMIHKGLDJ-UHFFFAOYSA-N
XLogP2.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 4094581
2,4,5-trimethoxy-N-(2-phenylethyl)benzamide
CID 836555
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-hydroxybenzamide
CID 108540073
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid (CID 785993) is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid is COc1ccc(CCNC(=O)c2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid?
The InChIKey is VVCMUAMIHKGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 785993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).