1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea

C15H22N4O3 — CID 47009180

IUPAC1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C15H22N4O3/c20-15(18-12-6-2-1-3-7-12)17-11-10-16-13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12,16H,1-3,6-7,10-11H2,(H2,17,18,20)
InChIKeyROEHDHWBIZBWCX-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.64
Rot. Bonds6

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

1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea (PubChem CID 47009180) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
PubChem CID47009180
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C15H22N4O3/c20-15(18-12-6-2-1-3-7-12)17-11-10-16-13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12,16H,1-3,6-7,10-11H2,(H2,17,18,20)
InChIKeyROEHDHWBIZBWCX-UHFFFAOYSA-N
XLogP2.64
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.64
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'}

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Related Compounds

1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
1-(2-anilinoethyl)-3-cyclohexylurea
CID 22978773
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278370
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea (CID 47009180) is 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea is O=C(NCCNc1ccccc1[N+](=O)[O-])NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea?
The InChIKey is ROEHDHWBIZBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-15(18-12-6-2-1-3-7-12)17-11-10-16-13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12,16H,1-3,6-7,10-11H2,(H2,17,18,20).
What are the key properties of 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea?
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea has a molecular weight of 306.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea is sourced from PubChem (CID 47009180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).