2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid

C16H19NO3 — CID 53270852

IUPAC2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H19NO3/c1-17(11-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyBIIMWKRSKPOYGE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.60
Rot. Bonds4

About 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 53270852) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID53270852
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H19NO3/c1-17(11-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyBIIMWKRSKPOYGE-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58652883
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-benzyl-N-methyl-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902085
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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 53270852) is 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid is CN(Cc1ccccc1)C(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is BIIMWKRSKPOYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(11-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 53270852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).