1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea

C12H20N4O2 — CID 23219018

IUPAC1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea
SMILESCCC(ONC(=O)NCC1CCC1)c1cnc[nH]1
InChIInChI=1S/C12H20N4O2/c1-2-11(10-7-13-8-15-10)18-16-12(17)14-6-9-4-3-5-9/h7-9,11H,2-6H2,1H3,(H,13,15)(H2,14,16,17)
InChIKeyHMIFBZCRZZHXFI-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.89
Rot. Bonds6

About 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea

1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea (PubChem CID 23219018) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea
PubChem CID23219018
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea
SMILESCCC(ONC(=O)NCC1CCC1)c1cnc[nH]1
InChIInChI=1S/C12H20N4O2/c1-2-11(10-7-13-8-15-10)18-16-12(17)14-6-9-4-3-5-9/h7-9,11H,2-6H2,1H3,(H,13,15)(H2,14,16,17)
InChIKeyHMIFBZCRZZHXFI-UHFFFAOYSA-N
XLogP1.89
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea?
The IUPAC name of 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea (CID 23219018) is 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea is CCC(ONC(=O)NCC1CCC1)c1cnc[nH]1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea?
The InChIKey is HMIFBZCRZZHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-11(10-7-13-8-15-10)18-16-12(17)14-6-9-4-3-5-9/h7-9,11H,2-6H2,1H3,(H,13,15)(H2,14,16,17).
What are the key properties of 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea?
1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea has a molecular weight of 252.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[1-(1H-imidazol-5-yl)propoxy]urea is sourced from PubChem (CID 23219018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).