6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate

C18H21N2O4- — CID 4744772

IUPAC6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(C(=O)NNC(=O)C2CC=CCC2C(=O)[O-])cc1
InChIInChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/p-1
InChIKeyIXECRYIURURBIM-UHFFFAOYSA-M
MW329.38 g/mol
LogP0.90
Rot. Bonds4

About 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate

6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4744772) has the molecular formula C18H21N2O4- and a molecular weight of 329.38 g/mol. Its IUPAC name is 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4744772
Molecular FormulaC18H21N2O4-
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(C(=O)NNC(=O)C2CC=CCC2C(=O)[O-])cc1
InChIInChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/p-1
InChIKeyIXECRYIURURBIM-UHFFFAOYSA-M
XLogP0.90
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949250
(1R,6R)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949252
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
N'-(cyclohexanecarbonyl)-4-propan-2-ylbenzohydrazide
CID 17177548
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7311337
(E)-4-oxo-4-[2-(4-propan-2-ylbenzoyl)hydrazinyl]but-2-enoate
CID 7029002
N-[4-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]phenyl]acetamide
CID 17177513
lithium 4-propan-2-ylbenzoate
CID 58547643
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 4744772) is 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate is CC(C)c1ccc(C(=O)NNC(=O)C2CC=CCC2C(=O)[O-])cc1.
What is the InChIKey of 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is IXECRYIURURBIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/p-1.
What are the key properties of 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate?
6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4744772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).