3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H25NO3 — CID 3561187

IUPAC3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc(C(C)C)cc2)C(C(=O)O)C1
InChIInChI=1S/C19H25NO3/c1-11(2)14-5-7-15(8-6-14)20-18(21)16-9-12(3)13(4)10-17(16)19(22)23/h5-8,11,16-17H,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyCUMYYBACRQOPSC-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.20
Rot. Bonds4

About 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3561187) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3561187
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc(C(C)C)cc2)C(C(=O)O)C1
InChIInChI=1S/C19H25NO3/c1-11(2)14-5-7-15(8-6-14)20-18(21)16-9-12(3)13(4)10-17(16)19(22)23/h5-8,11,16-17H,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyCUMYYBACRQOPSC-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.20
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

3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
1-N-(4-chlorophenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142356
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(2R,5S)-5-[(4-propan-2-ylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944341
1-N-(3-methylphenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141020
(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294299
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3561187) is 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2ccc(C(C)C)cc2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CUMYYBACRQOPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-11(2)14-5-7-15(8-6-14)20-18(21)16-9-12(3)13(4)10-17(16)19(22)23/h5-8,11,16-17H,9-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3561187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).