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

C28H38N4O2 — CID 10027367

IUPAC1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C28H38N4O2/c1-4-6-10-18-29-28(33)31-27-23(13-5-2)16-11-17-25(27)34-20-12-19-32-21-30-26(22(32)3)24-14-8-7-9-15-24/h7-9,11,14-17,21H,4-6,10,12-13,18-20H2,1-3H3,(H2,29,31,33)
InChIKeyWSEFELCLVRGDDP-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.59
Rot. Bonds13

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

1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea (PubChem CID 10027367) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea
PubChem CID10027367
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C28H38N4O2/c1-4-6-10-18-29-28(33)31-27-23(13-5-2)16-11-17-25(27)34-20-12-19-32-21-30-26(22(32)3)24-14-8-7-9-15-24/h7-9,11,14-17,21H,4-6,10,12-13,18-20H2,1-3H3,(H2,29,31,33)
InChIKeyWSEFELCLVRGDDP-UHFFFAOYSA-N
XLogP6.59
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea (CID 10027367) is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea?
The InChIKey is WSEFELCLVRGDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-4-6-10-18-29-28(33)31-27-23(13-5-2)16-11-17-25(27)34-20-12-19-32-21-30-26(22(32)3)24-14-8-7-9-15-24/h7-9,11,14-17,21H,4-6,10,12-13,18-20H2,1-3H3,(H2,29,31,33).
What are the key properties of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea?
1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea has a molecular weight of 462.64 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-propylphenyl]-3-pentylurea is sourced from PubChem (CID 10027367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).