1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea

C18H30N4O2 — CID 86769676

IUPAC1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESO=C(NCCCCn1ccnc1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H30N4O2/c23-17(20-9-4-5-11-22-12-10-19-15-22)21-16-6-13-24-18(14-16)7-2-1-3-8-18/h10,12,15-16H,1-9,11,13-14H2,(H2,20,21,23)
InChIKeyZHWAYMDRRZADOA-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.84
Rot. Bonds6

About 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea

1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea (PubChem CID 86769676) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
PubChem CID86769676
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESO=C(NCCCCn1ccnc1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H30N4O2/c23-17(20-9-4-5-11-22-12-10-19-15-22)21-16-6-13-24-18(14-16)7-2-1-3-8-18/h10,12,15-16H,1-9,11,13-14H2,(H2,20,21,23)
InChIKeyZHWAYMDRRZADOA-UHFFFAOYSA-N
XLogP2.84
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.84
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

(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579257
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
CID 98559377
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
N-(1-imidazol-1-ylpropan-2-yl)-6-oxaspiro[4.5]decan-9-amine
CID 79895086
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 71900518
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97100650
N-(2-imidazol-1-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895433
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 97084842
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97029425

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea (CID 86769676) is 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea.
What is the SMILES notation for 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The canonical SMILES for 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea is O=C(NCCCCn1ccnc1)NC1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The InChIKey is ZHWAYMDRRZADOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c23-17(20-9-4-5-11-22-12-10-19-15-22)21-16-6-13-24-18(14-16)7-2-1-3-8-18/h10,12,15-16H,1-9,11,13-14H2,(H2,20,21,23).
What are the key properties of 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea has a molecular weight of 334.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea is sourced from PubChem (CID 86769676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).