1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea

C18H30N4O2 — CID 97100650

IUPAC1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCCCCn2ccnc2)C12CCCC2
InChIInChI=1S/C18H30N4O2/c1-2-24-16-13-15(18(16)7-3-4-8-18)21-17(23)20-9-5-6-11-22-12-10-19-14-22/h10,12,14-16H,2-9,11,13H2,1H3,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeyKEJYNEKSOVXPIJ-JKSUJKDBSA-N
MW334.46 g/mol
LogP2.70
Rot. Bonds8

About 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea

1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea (PubChem CID 97100650) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
PubChem CID97100650
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
SMILESCCO[C@@H]1C[C@H](NC(=O)NCCCCn2ccnc2)C12CCCC2
InChIInChI=1S/C18H30N4O2/c1-2-24-16-13-15(18(16)7-3-4-8-18)21-17(23)20-9-5-6-11-22-12-10-19-14-22/h10,12,14-16H,2-9,11,13H2,1H3,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeyKEJYNEKSOVXPIJ-JKSUJKDBSA-N
XLogP2.70
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97029425
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-imidazol-1-ylpropanamide
CID 96570090
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-imidazol-1-ylpiperidine-1-carboxamide
CID 97219565
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 71870678
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769676
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 71980181
N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid
CID 166235113
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95972185
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 97084842
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
CID 96566462

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The IUPAC name of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea (CID 97100650) is 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea.
What is the SMILES notation for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The canonical SMILES for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea is CCO[C@@H]1C[C@H](NC(=O)NCCCCn2ccnc2)C12CCCC2.
What is the InChIKey of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The InChIKey is KEJYNEKSOVXPIJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-2-24-16-13-15(18(16)7-3-4-8-18)21-17(23)20-9-5-6-11-22-12-10-19-14-22/h10,12,14-16H,2-9,11,13H2,1H3,(H2,20,21,23)/t15-,16+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea has a molecular weight of 334.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea is sourced from PubChem (CID 97100650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).