1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea

C16H23N3O4 — CID 75424039

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CO
InChIInChI=1S/C16H23N3O4/c20-11-13-3-1-2-4-15(13)18-16(21)17-10-9-12-5-7-14(8-6-12)19(22)23/h5-8,13,15,20H,1-4,9-11H2,(H2,17,18,21)
InChIKeyFKZLIKNROYHYKC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea (PubChem CID 75424039) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
PubChem CID75424039
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CO
InChIInChI=1S/C16H23N3O4/c20-11-13-3-1-2-4-15(13)18-16(21)17-10-9-12-5-7-14(8-6-12)19(22)23/h5-8,13,15,20H,1-4,9-11H2,(H2,17,18,21)
InChIKeyFKZLIKNROYHYKC-UHFFFAOYSA-N
XLogP1.99
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 96569194
1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea
CID 110632856
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024755
1-[2-(3-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630412
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 84586054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea (CID 75424039) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea is O=C(NCCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea?
The InChIKey is FKZLIKNROYHYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-11-13-3-1-2-4-15(13)18-16(21)17-10-9-12-5-7-14(8-6-12)19(22)23/h5-8,13,15,20H,1-4,9-11H2,(H2,17,18,21).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea has a molecular weight of 321.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 75424039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).