N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide

C25H24N4O3 — CID 10938869

IUPACN-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide
SMILESCN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O3/c1-28-21(15-16-26-25(30)19-11-13-20(14-12-19)29(31)32)17-27-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)28/h2-14,21H,15-17H2,1H3,(H,26,30)
InChIKeyAFTQTQYOCCPHGK-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide

N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide (PubChem CID 10938869) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide
PubChem CID10938869
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide
SMILESCN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O3/c1-28-21(15-16-26-25(30)19-11-13-20(14-12-19)29(31)32)17-27-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)28/h2-14,21H,15-17H2,1H3,(H,26,30)
InChIKeyAFTQTQYOCCPHGK-UHFFFAOYSA-N
XLogP4.07
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide
CID 319089
4-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 10408752
2-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11795327
N-[2-(5-Phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 10883143
2-Fluoro-N-[2-(5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11036499
4-Fluoro-N-[2-(5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11784022
2-{[(4-nitrophenyl)acetyl]amino}-N-(propan-2-yl)benzamide
CID 1247827
4-nitro-N-[2-({4-nitrobenzoyl}amino)cyclohexyl]benzamide
CID 3379821
4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10115103
4-[1-methyl-2-oxo-3-(3-phenylpropanoylamino)-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10297018
N-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 10499323
N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10716675

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide (CID 10938869) is N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide is CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide?
The InChIKey is AFTQTQYOCCPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-28-21(15-16-26-25(30)19-11-13-20(14-12-19)29(31)32)17-27-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)28/h2-14,21H,15-17H2,1H3,(H,26,30).
What are the key properties of N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide?
N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 10938869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).