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

C24H25N2O4- — CID 6958236

IUPAC(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C24H26N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h3-6,9-15,18-19H,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19-/m1/s1
InChIKeyOOQFCMGZQKECHQ-RTBURBONSA-M
MW405.47 g/mol
LogP3.33
Rot. Bonds6

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

(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6958236) has the molecular formula C24H25N2O4- and a molecular weight of 405.47 g/mol. Its IUPAC name is (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6958236
Molecular FormulaC24H25N2O4-
Molecular Weight405.47 g/mol
Exact Mass405.18
IUPAC Name(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C24H26N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h3-6,9-15,18-19H,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19-/m1/s1
InChIKeyOOQFCMGZQKECHQ-RTBURBONSA-M
XLogP3.33
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 78429348
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
2-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11842149
(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6975293
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
2-hydrazinyl-N-(4-propan-2-ylphenyl)benzamide
CID 62235993
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
methyl 2-[[2-[(4-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142383
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949250

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6958236) is (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OOQFCMGZQKECHQ-RTBURBONSA-M. The full InChI is InChI=1S/C24H26N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h3-6,9-15,18-19H,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19-/m1/s1.
What are the key properties of (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).