N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide

C19H22N4O5 — CID 9158258

IUPACN'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-13-15(8-11-28-13)19(25)21-20-18(24)14-6-7-16(17(12-14)23(26)27)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyJRBYPIJWQAOBBC-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.95
Rot. Bonds4

About N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide

N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide (PubChem CID 9158258) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
PubChem CID9158258
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-13-15(8-11-28-13)19(25)21-20-18(24)14-6-7-16(17(12-14)23(26)27)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyJRBYPIJWQAOBBC-UHFFFAOYSA-N
XLogP2.95
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide 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-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N'-[2-(4-fluorophenyl)acetyl]-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 26656905
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150291
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
CID 18122238

Frequently Asked Questions

What is the IUPAC name of N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide?
The IUPAC name of N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide (CID 9158258) is N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide.
What is the SMILES notation for N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide?
The canonical SMILES for N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide?
The InChIKey is JRBYPIJWQAOBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-13-15(8-11-28-13)19(25)21-20-18(24)14-6-7-16(17(12-14)23(26)27)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide?
N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide has a molecular weight of 386.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide is sourced from PubChem (CID 9158258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).