1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

C27H35N5O2 — CID 10027328

IUPAC1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCCC1
InChIInChI=1S/C27H35N5O2/c1-31(2)24-15-9-16-25(26(24)30-27(33)29-22-13-7-4-8-14-22)34-18-10-17-32-19-23(28-20-32)21-11-5-3-6-12-21/h3,5-6,9,11-12,15-16,19-20,22H,4,7-8,10,13-14,17-18H2,1-2H3,(H2,29,30,33)
InChIKeyQOWNCIVDLGZPNQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.54
Rot. Bonds9

About 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10027328) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID10027328
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCCC1
InChIInChI=1S/C27H35N5O2/c1-31(2)24-15-9-16-25(26(24)30-27(33)29-22-13-7-4-8-14-22)34-18-10-17-32-19-23(28-20-32)21-11-5-3-6-12-21/h3,5-6,9,11-12,15-16,19-20,22H,4,7-8,10,13-14,17-18H2,1-2H3,(H2,29,30,33)
InChIKeyQOWNCIVDLGZPNQ-UHFFFAOYSA-N
XLogP5.54
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10027328) is 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is QOWNCIVDLGZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-31(2)24-15-9-16-25(26(24)30-27(33)29-22-13-7-4-8-14-22)34-18-10-17-32-19-23(28-20-32)21-11-5-3-6-12-21/h3,5-6,9,11-12,15-16,19-20,22H,4,7-8,10,13-14,17-18H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 461.61 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10027328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).