[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C14H20N4O3 — CID 115548083

IUPAC[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCNc1cccc(C(=O)N2CCCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-12-6-3-5-11(13(12)18(20)21)14(19)17-8-4-7-16(2)9-10-17/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyBVBSOBLZIJZQFK-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.41
Rot. Bonds3

About [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 115548083) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID115548083
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCNc1cccc(C(=O)N2CCCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-12-6-3-5-11(13(12)18(20)21)14(19)17-8-4-7-16(2)9-10-17/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyBVBSOBLZIJZQFK-UHFFFAOYSA-N
XLogP1.41
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.41
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'}

Analyze [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone 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

(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115549246
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 104547371
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
CID 115549047
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 115548083) is [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CNc1cccc(C(=O)N2CCCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BVBSOBLZIJZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-15-12-6-3-5-11(13(12)18(20)21)14(19)17-8-4-7-16(2)9-10-17/h3,5-6,15H,4,7-10H2,1-2H3.
What are the key properties of [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 115548083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).