1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea

C14H19N3O3 — CID 31772081

IUPAC1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
SMILESO=C(NCC1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c18-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)17(19)20/h4,7-9,11H,1-3,5-6,10H2,(H2,15,16,18)
InChIKeyQQGNOROKZCWGBR-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.30
Rot. Bonds4

About 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea

1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea (PubChem CID 31772081) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
PubChem CID31772081
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
SMILESO=C(NCC1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c18-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)17(19)20/h4,7-9,11H,1-3,5-6,10H2,(H2,15,16,18)
InChIKeyQQGNOROKZCWGBR-UHFFFAOYSA-N
XLogP3.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.30
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
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
CID 122394482
1-(3-nitrophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628892
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 31683295
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea (CID 31772081) is 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea is O=C(NCC1CCCCC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea?
The InChIKey is QQGNOROKZCWGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)17(19)20/h4,7-9,11H,1-3,5-6,10H2,(H2,15,16,18).
What are the key properties of 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea?
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea has a molecular weight of 277.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 31772081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).