1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea

C20H29N3O3 — CID 67647172

IUPAC1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H29N3O3/c24-20(21-17-11-13-18(14-12-17)23(25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11-16,19H,1-10H2,(H2,21,22,24)
InChIKeyLYJCGBDTXUDELS-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.25
Rot. Bonds5

About 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea

1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea (PubChem CID 67647172) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
PubChem CID67647172
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H29N3O3/c24-20(21-17-11-13-18(14-12-17)23(25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11-16,19H,1-10H2,(H2,21,22,24)
InChIKeyLYJCGBDTXUDELS-UHFFFAOYSA-N
XLogP5.25
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
N-(dicyclopropylmethyl)-4-nitroaniline
CID 43425665
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
2-(cyclohexylamino)-5-nitro-N-(4-nitrophenyl)benzamide
CID 3695480
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
CID 39388369
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397

Frequently Asked Questions

What is the IUPAC name of 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea (CID 67647172) is 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)NC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea?
The InChIKey is LYJCGBDTXUDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-20(21-17-11-13-18(14-12-17)23(25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11-16,19H,1-10H2,(H2,21,22,24).
What are the key properties of 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea?
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea has a molecular weight of 359.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 67647172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).