1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid

C17H23NO4 — CID 120539178

IUPAC1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCCOc1cccc(C(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C17H23NO4/c1-2-22-14-9-7-8-13(12-14)15(19)18-17(16(20)21)10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYKUMETJYMCRRSH-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.99
Rot. Bonds5

About 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid

1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 120539178) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID120539178
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCCOc1cccc(C(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C17H23NO4/c1-2-22-14-9-7-8-13(12-14)15(19)18-17(16(20)21)10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYKUMETJYMCRRSH-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(2-methoxyethoxy)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538657
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
3-ethoxy-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446107
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119113838
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
1-[[3-(dimethylcarbamoyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 119350549
1-[2-(3-acetylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119113818
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[(2-methylpyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106752503
1-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 43329574

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid (CID 120539178) is 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid is CCOc1cccc(C(=O)NC2(C(=O)O)CCCCCC2)c1.
What is the InChIKey of 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is YKUMETJYMCRRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-22-14-9-7-8-13(12-14)15(19)18-17(16(20)21)10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid?
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120539178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).