(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide

C27H26N2O3 — CID 1069252

IUPAC(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-32-25-19-11-10-18-24(25)28-26(30)22-16-8-9-17-23(22)27(31)29(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-15,18-19,22-23H,16-17H2,1H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyJZMVQZUBNVATRF-GOTSBHOMSA-N
MW426.52 g/mol
LogP5.58
Rot. Bonds6

About (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide

(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide (PubChem CID 1069252) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
PubChem CID1069252
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-32-25-19-11-10-18-24(25)28-26(30)22-16-8-9-17-23(22)27(31)29(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-15,18-19,22-23H,16-17H2,1H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyJZMVQZUBNVATRF-GOTSBHOMSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide with MolForge

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Related Compounds

2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580
1-N,1-N-diethyl-2-N-(2-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109139341
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 19133790
6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 44760552
1-N-methyl-2-N-(2-phenoxyphenyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109141291
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 23474978
1-N-(3,5-dichlorophenyl)-2-N-(2-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143352
2-tert-butyl-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 11846882
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
(1S,6R)-6-[(2-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962350

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide (CID 1069252) is (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide is COc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is JZMVQZUBNVATRF-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-32-25-19-11-10-18-24(25)28-26(30)22-16-8-9-17-23(22)27(31)29(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-15,18-19,22-23H,16-17H2,1H3,(H,28,30)/t22-,23-/m0/s1.
What are the key properties of (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 1069252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).