4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid

C17H23NO5 — CID 138029124

IUPAC4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)C1CCC(O)CC1
InChIInChI=1S/C17H23NO5/c1-23-15-10-13(17(21)22)3-2-11(15)8-9-18-16(20)12-4-6-14(19)7-5-12/h2-3,10,12,14,19H,4-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyQRPAHGUTBIJYLO-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.60
Rot. Bonds6

About 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid

4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid (PubChem CID 138029124) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid
PubChem CID138029124
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)C1CCC(O)CC1
InChIInChI=1S/C17H23NO5/c1-23-15-10-13(17(21)22)3-2-11(15)8-9-18-16(20)12-4-6-14(19)7-5-12/h2-3,10,12,14,19H,4-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyQRPAHGUTBIJYLO-UHFFFAOYSA-N
XLogP1.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 138029125
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxy-4-methylbenzamide
CID 47120108
4-hydroxy-N-[2-(2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 112529250
4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid
CID 154742027
N-[4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 39930096
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
N-[2-(cyclopropanecarbonylamino)ethyl]-3-ethoxy-4-methoxybenzamide
CID 51153110
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
1-[2-(2-methoxy-4-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123971
N-[2-(5-chloro-2-methoxy-4-methylphenyl)ethyl]cyclobutanecarboxamide
CID 110788802
N-[2-(2-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 113411784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid (CID 138029124) is 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1CCNC(=O)C1CCC(O)CC1.
What is the InChIKey of 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid?
The InChIKey is QRPAHGUTBIJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-23-15-10-13(17(21)22)3-2-11(15)8-9-18-16(20)12-4-6-14(19)7-5-12/h2-3,10,12,14,19H,4-9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid?
4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid has a molecular weight of 321.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid is sourced from PubChem (CID 138029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).