4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H21NO5 — CID 120672858

IUPAC4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO5/c1-10(13-6-7-14-15(8-13)23-9-22-14)18-16(19)11-2-4-12(5-3-11)17(20)21/h6-8,10-12H,2-5,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyNGIPNAVBQSMXHB-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.48
Rot. Bonds4

About 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672858) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672858
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO5/c1-10(13-6-7-14-15(8-13)23-9-22-14)18-16(19)11-2-4-12(5-3-11)17(20)21/h6-8,10-12H,2-5,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyNGIPNAVBQSMXHB-UHFFFAOYSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119699854
3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17379126
4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119276718
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide
CID 43704400
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55501636
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 51306894
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672858) is 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NGIPNAVBQSMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(13-6-7-14-15(8-13)23-9-22-14)18-16(19)11-2-4-12(5-3-11)17(20)21/h6-8,10-12H,2-5,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).