1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea

C16H26N4O3 — CID 43041790

IUPAC1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
SMILESCCCCCC(C)NC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-3-4-5-8-13(2)19-16(21)18-12-11-17-14-9-6-7-10-15(14)20(22)23/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyOWGDKLOIHIFHGH-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.27
Rot. Bonds10

About 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea

1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea (PubChem CID 43041790) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
PubChem CID43041790
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
SMILESCCCCCC(C)NC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-3-4-5-8-13(2)19-16(21)18-12-11-17-14-9-6-7-10-15(14)20(22)23/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyOWGDKLOIHIFHGH-UHFFFAOYSA-N
XLogP3.27
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]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-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-nitro-N-nonan-2-ylaniline
CID 43718170
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
1-(2-nitrophenyl)-3-propylurea
CID 31682023
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278844

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea (CID 43041790) is 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea is CCCCCC(C)NC(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea?
The InChIKey is OWGDKLOIHIFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-4-5-8-13(2)19-16(21)18-12-11-17-14-9-6-7-10-15(14)20(22)23/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea?
1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea has a molecular weight of 322.41 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea is sourced from PubChem (CID 43041790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).