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

C25H31ClN4O2 — CID 10027015

IUPAC1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyBQLVPLYOZSZSIY-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.29
Rot. Bonds11

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

1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10027015) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10027015
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyBQLVPLYOZSZSIY-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10027015) is 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is BQLVPLYOZSZSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/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-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-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-chloro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10027015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).