1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea

C25H31ClN4O2 — CID 10004135

IUPAC1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIInChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-22-19(2)11-9-14-21(22)32-17-10-16-30-18-28-23(24(30)26)20-12-6-5-7-13-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyRMWSUUITXXPXRD-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.29
Rot. Bonds11

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

1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea (PubChem CID 10004135) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea
PubChem CID10004135
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIInChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-22-19(2)11-9-14-21(22)32-17-10-16-30-18-28-23(24(30)26)20-12-6-5-7-13-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyRMWSUUITXXPXRD-UHFFFAOYSA-N
XLogP6.29
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.29
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

E 5324
CID 132377
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9824974
1-{2-Cyano-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9980959
1-(2,2-Dimethyl-propyl)-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10002234
1-tert-Butyl-3-{2-dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10003115
1-{2-[3-(5-Hydroxymethyl-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-3-(3-methyl-butyl)-urea
CID 10003911
1-Butyl-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10024321
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-propyl-urea
CID 10025201
1-{2-Hydroxy-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10026045
1-{2-Fluoro-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10026147
1-(2,2-Dimethyl-propyl)-3-{2-[3-(5-ethyl-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-urea
CID 10026692
1-{2-Chloro-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10027015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea (CID 10004135) is 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl.
What is the InChIKey of 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea?
The InChIKey is RMWSUUITXXPXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-22-19(2)11-9-14-21(22)32-17-10-16-30-18-28-23(24(30)26)20-12-6-5-7-13-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea?
1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea has a molecular weight of 455.00 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-chloro-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]-3-pentylurea is sourced from PubChem (CID 10004135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).