6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H21NO4 — CID 17262888

IUPAC6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(C)NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11(12-7-9-13(22-2)10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCIQUPAWEZPCODJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.54
Rot. Bonds5

About 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17262888) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17262888
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(C)NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11(12-7-9-13(22-2)10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCIQUPAWEZPCODJ-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
trans-(1S,2S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 27450158
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
N-[1-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxamide
CID 79385324
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
2-amino-N-[1-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 66197001
5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688760

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17262888) is 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(C(C)NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CIQUPAWEZPCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(12-7-9-13(22-2)10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17262888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).