6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H25NO3 — CID 45331244

IUPAC6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H25NO3/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-19(22)17-8-4-5-9-18(17)20(23)24/h4-5,10-13,17-18H,2-3,6-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyHZXFKHODYXGPCZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.41
Rot. Bonds4

About 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45331244) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45331244
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H25NO3/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-19(22)17-8-4-5-9-18(17)20(23)24/h4-5,10-13,17-18H,2-3,6-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyHZXFKHODYXGPCZ-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-methyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 31442780
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
2-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 79378615
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
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexanecarboxamide
CID 127109666
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]cyclopropanecarboxamide
CID 94487664
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45331244) is 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)C1CC=CCC1C(=O)O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HZXFKHODYXGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-19(22)17-8-4-5-9-18(17)20(23)24/h4-5,10-13,17-18H,2-3,6-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45331244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).