4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C17H23NO4 — CID 120672581

IUPAC4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(CNC(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H23NO4/c1-2-22-15-5-3-4-12(10-15)11-18-16(19)13-6-8-14(9-7-13)17(20)21/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZBRYXGAABBSMEG-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.59
Rot. Bonds6

About 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672581) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672581
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(CNC(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H23NO4/c1-2-22-15-5-3-4-12(10-15)11-18-16(19)13-6-8-14(9-7-13)17(20)21/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZBRYXGAABBSMEG-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
4-(butan-2-ylsulfonylamino)-N-[(3-ethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 20629842
N-[(3-ethoxyphenyl)methyl]-1-(oxan-4-yl)azetidine-3-carboxamide
CID 126826252
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
N-[(3-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775678
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
4-N-(4-ethoxyphenyl)-1-N-[(3-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148110
4-amino-N-[(3-ethoxyphenyl)methyl]oxolane-3-carboxamide
CID 66239651
N-[(3-butoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284523
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 75455420

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672581) is 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CCOc1cccc(CNC(=O)C2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZBRYXGAABBSMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-22-15-5-3-4-12(10-15)11-18-16(19)13-6-8-14(9-7-13)17(20)21/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).