1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea

C13H20N4O — CID 97084842

IUPAC1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)N[C@H]1C=CCCC1
InChIInChI=1S/C13H20N4O/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h2,5,8,10-12H,1,3-4,6-7,9H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyODXHSTRXSOFVBK-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.68
Rot. Bonds5

About 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea

1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 97084842) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
PubChem CID97084842
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)N[C@H]1C=CCCC1
InChIInChI=1S/C13H20N4O/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h2,5,8,10-12H,1,3-4,6-7,9H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyODXHSTRXSOFVBK-LBPRGKRZSA-N
XLogP1.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-imidazol-1-ylethyl)cyclohex-2-en-1-amine
CID 107906738
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 71900518
1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea
CID 97084844
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769676
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97029425
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97100650
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea (CID 97084842) is 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)N[C@H]1C=CCCC1.
What is the InChIKey of 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is ODXHSTRXSOFVBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N4O/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h2,5,8,10-12H,1,3-4,6-7,9H2,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea?
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 248.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 97084842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).