4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H27N3O2 — CID 46336768

IUPAC4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C28H27N3O2/c1-3-33-23-16-14-21(15-17-23)27-26-13-8-18-30(26)25-12-7-5-10-22(25)19-31(27)28(32)29-24-11-6-4-9-20(24)2/h4-18,27H,3,19H2,1-2H3,(H,29,32)
InChIKeyMYMJFSVOKPHLGL-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.32
Rot. Bonds4

About 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336768) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336768
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C28H27N3O2/c1-3-33-23-16-14-21(15-17-23)27-26-13-8-18-30(26)25-12-7-5-10-22(25)19-31(27)28(32)29-24-11-6-4-9-20(24)2/h4-18,27H,3,19H2,1-2H3,(H,29,32)
InChIKeyMYMJFSVOKPHLGL-UHFFFAOYSA-N
XLogP6.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336763
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790308
N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
(4R)-N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747193
(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748409
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242
(4R)-N-(2-ethoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747377
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
(4R)-4-(4-ethoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747339
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747343

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336768) is 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is MYMJFSVOKPHLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-3-33-23-16-14-21(15-17-23)27-26-13-8-18-30(26)25-12-7-5-10-22(25)19-31(27)28(32)29-24-11-6-4-9-20(24)2/h4-18,27H,3,19H2,1-2H3,(H,29,32).
What are the key properties of 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).