1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea

C14H24N4O2 — CID 71990464

IUPAC1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea
SMILESCc1nccn1CCCCNC(=O)NCC1CCOC1
InChIInChI=1S/C14H24N4O2/c1-12-15-6-8-18(12)7-3-2-5-16-14(19)17-10-13-4-9-20-11-13/h6,8,13H,2-5,7,9-11H2,1H3,(H2,16,17,19)
InChIKeyGDBZGLQMQJVDSD-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.31
Rot. Bonds7

About 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea

1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea (PubChem CID 71990464) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea
PubChem CID71990464
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea
SMILESCc1nccn1CCCCNC(=O)NCC1CCOC1
InChIInChI=1S/C14H24N4O2/c1-12-15-6-8-18(12)7-3-2-5-16-14(19)17-10-13-4-9-20-11-13/h6,8,13H,2-5,7,9-11H2,1H3,(H2,16,17,19)
InChIKeyGDBZGLQMQJVDSD-UHFFFAOYSA-N
XLogP1.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.31
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-(2-imidazol-1-ylethyl)-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 97084850
N-[3-(2-ethylimidazol-1-yl)propyl]-2-[(3S)-oxolan-3-yl]acetamide
CID 126430718
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea
CID 75421906
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
1-(2,5-dimethylpyrazol-3-yl)-3-(oxolan-3-ylmethyl)urea
CID 47198130
1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
1-amino-N-[4-(2-methylimidazol-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892474
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95617014
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea (CID 71990464) is 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea is Cc1nccn1CCCCNC(=O)NCC1CCOC1.
What is the InChIKey of 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea?
The InChIKey is GDBZGLQMQJVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-12-15-6-8-18(12)7-3-2-5-16-14(19)17-10-13-4-9-20-11-13/h6,8,13H,2-5,7,9-11H2,1H3,(H2,16,17,19).
What are the key properties of 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea?
1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea has a molecular weight of 280.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 71990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).