3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea

C13H18N4O3 — CID 174504025

IUPAC3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
SMILESNNC(=O)N(c1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H18N4O3/c14-15-13(18)16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17(19)20/h4-5,8-10H,1-3,6-7,14H2,(H,15,18)
InChIKeyBZAHYRQQYPUKFW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.32
Rot. Bonds3

About 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea

3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea (PubChem CID 174504025) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea.

Molecular Properties

Compound Name3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
PubChem CID174504025
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
SMILESNNC(=O)N(c1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H18N4O3/c14-15-13(18)16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17(19)20/h4-5,8-10H,1-3,6-7,14H2,(H,15,18)
InChIKeyBZAHYRQQYPUKFW-UHFFFAOYSA-N
XLogP2.32
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea 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-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55316063
N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
CID 80652468
2-[cyclohexyl(methyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749144
N-cyclohexylcyclohexanamine;2-nitrophenol
CID 14647254
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
(E)-N-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
N-[2-[benzoyl(cyclohexyl)amino]phenyl]-N-cyclohexylbenzamide
CID 171577199
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?
The IUPAC name of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea (CID 174504025) is 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea.
What is the SMILES notation for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?
The canonical SMILES for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea is NNC(=O)N(c1ccccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?
The InChIKey is BZAHYRQQYPUKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-15-13(18)16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17(19)20/h4-5,8-10H,1-3,6-7,14H2,(H,15,18).
What are the key properties of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?
3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea has a molecular weight of 278.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea is sourced from PubChem (CID 174504025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).