N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide

C21H22N6O4 — CID 55849681

IUPACN'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H22N6O4/c22-14-16-5-7-18(8-6-16)26-10-2-9-25(11-12-26)15-20(28)23-24-21(29)17-3-1-4-19(13-17)27(30)31/h1,3-8,13H,2,9-12,15H2,(H,23,28)(H,24,29)
InChIKeyRECVCANEKQYUDT-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.44
Rot. Bonds5

About N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide

N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide (PubChem CID 55849681) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide
PubChem CID55849681
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H22N6O4/c22-14-16-5-7-18(8-6-16)26-10-2-9-25(11-12-26)15-20(28)23-24-21(29)17-3-1-4-19(13-17)27(30)31/h1,3-8,13H,2,9-12,15H2,(H,23,28)(H,24,29)
InChIKeyRECVCANEKQYUDT-UHFFFAOYSA-N
XLogP1.44
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-nitrobenzohydrazide
CID 55354434
N-(2-cyano-4-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 29325723
N'-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-nitrobenzohydrazide
CID 27154833
2-chloro-N'-[2-[4-(3-nitrophenyl)piperazin-1-yl]acetyl]benzohydrazide
CID 55842735
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218965
2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 55850964
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55827578

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide (CID 55849681) is N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide is N#Cc1ccc(N2CCCN(CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is RECVCANEKQYUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c22-14-16-5-7-18(8-6-16)26-10-2-9-25(11-12-26)15-20(28)23-24-21(29)17-3-1-4-19(13-17)27(30)31/h1,3-8,13H,2,9-12,15H2,(H,23,28)(H,24,29).
What are the key properties of N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 422.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 55849681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).