1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide

C29H30N2O2 — CID 19133731

IUPAC1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1)C1CC=CCC1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c32-28(30-20-23-12-4-1-5-13-23)26-18-10-11-19-27(26)29(33)31(21-24-14-6-2-7-15-24)22-25-16-8-3-9-17-25/h1-17,26-27H,18-22H2,(H,30,32)
InChIKeyLCOPBVYRNQEWPK-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.11
Rot. Bonds8

About 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide

1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide (PubChem CID 19133731) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
PubChem CID19133731
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1)C1CC=CCC1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c32-28(30-20-23-12-4-1-5-13-23)26-18-10-11-19-27(26)29(33)31(21-24-14-6-2-7-15-24)22-25-16-8-3-9-17-25/h1-17,26-27H,18-22H2,(H,30,32)
InChIKeyLCOPBVYRNQEWPK-UHFFFAOYSA-N
XLogP5.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-dibenzyl-1-N-(2-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 19133723
1-N-benzyl-1-N-ethyl-2-N-[(4-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135445
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
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
(1R,4Z,8S)-8-amino-N-benzylcyclooct-4-ene-1-carboxamide
CID 101368590
(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6969329
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide
CID 9118407

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide (CID 19133731) is 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide is O=C(NCc1ccccc1)C1CC=CCC1C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is LCOPBVYRNQEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-28(30-20-23-12-4-1-5-13-23)26-18-10-11-19-27(26)29(33)31(21-24-14-6-2-7-15-24)22-25-16-8-3-9-17-25/h1-17,26-27H,18-22H2,(H,30,32).
What are the key properties of 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide?
1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 438.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 19133731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).