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

C19H24NO3- — CID 4744743

IUPAC3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
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)/p-1
InChIKeyCUMYYBACRQOPSC-UHFFFAOYSA-M
MW314.41 g/mol
LogP2.86
Rot. Bonds4

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

3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4744743) has the molecular formula C19H24NO3- and a molecular weight of 314.41 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4744743
Molecular FormulaC19H24NO3-
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
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)/p-1
InChIKeyCUMYYBACRQOPSC-UHFFFAOYSA-M
XLogP2.86
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxylic acid
CID 3561187
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806
(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7428617
1-N-(4-chlorophenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142356
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
3,4-dimethyl-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4139595

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 4744743) is 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate 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-carboxylate?
The InChIKey is CUMYYBACRQOPSC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-carboxylate is sourced from PubChem (CID 4744743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).