1-hexyl-3-(4-methyl-3-nitrophenyl)urea

C14H21N3O3 — CID 47192495

IUPAC1-hexyl-3-(4-methyl-3-nitrophenyl)urea
SMILESCCCCCCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-6-9-15-14(18)16-12-8-7-11(2)13(10-12)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H2,15,16,18)
InChIKeyHUWWZVUTANSSDQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.61
Rot. Bonds7

About 1-hexyl-3-(4-methyl-3-nitrophenyl)urea

1-hexyl-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 47192495) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-hexyl-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-hexyl-3-(4-methyl-3-nitrophenyl)urea
PubChem CID47192495
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-hexyl-3-(4-methyl-3-nitrophenyl)urea
SMILESCCCCCCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-6-9-15-14(18)16-12-8-7-11(2)13(10-12)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H2,15,16,18)
InChIKeyHUWWZVUTANSSDQ-UHFFFAOYSA-N
XLogP3.61
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexyl-3-(4-methyl-3-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

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea
CID 96535751
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-hexyl-3-(4-methyl-3-nitrophenyl)urea (CID 47192495) is 1-hexyl-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-hexyl-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-hexyl-3-(4-methyl-3-nitrophenyl)urea is CCCCCCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-hexyl-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is HUWWZVUTANSSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-4-5-6-9-15-14(18)16-12-8-7-11(2)13(10-12)17(19)20/h7-8,10H,3-6,9H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-hexyl-3-(4-methyl-3-nitrophenyl)urea?
1-hexyl-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 279.34 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 47192495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).