1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

C27H37N5O2 — CID 10027414

IUPAC1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33)
InChIKeyMRSWFEPPCGEHKT-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.71
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10027414) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10027414
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33)
InChIKeyMRSWFEPPCGEHKT-UHFFFAOYSA-N
XLogP5.71
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10027414) is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is MRSWFEPPCGEHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 463.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10027414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).