1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

C28H38N4O5 — CID 10413994

IUPAC1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H38N4O5/c1-6-7-8-13-29-28(33)31-26-20(2)11-9-12-23(26)37-15-10-14-32-18-22(30-19-32)21-16-24(34-3)27(36-5)25(17-21)35-4/h9,11-12,16-19H,6-8,10,13-15H2,1-5H3,(H2,29,31,33)
InChIKeyCIYKPMVNMHSZOP-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.67
Rot. Bonds14

About 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (PubChem CID 10413994) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
PubChem CID10413994
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H38N4O5/c1-6-7-8-13-29-28(33)31-26-20(2)11-9-12-23(26)37-15-10-14-32-18-22(30-19-32)21-16-24(34-3)27(36-5)25(17-21)35-4/h9,11-12,16-19H,6-8,10,13-15H2,1-5H3,(H2,29,31,33)
InChIKeyCIYKPMVNMHSZOP-UHFFFAOYSA-N
XLogP5.67
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (CID 10413994) is 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The InChIKey is CIYKPMVNMHSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-7-8-13-29-28(33)31-26-20(2)11-9-12-23(26)37-15-10-14-32-18-22(30-19-32)21-16-24(34-3)27(36-5)25(17-21)35-4/h9,11-12,16-19H,6-8,10,13-15H2,1-5H3,(H2,29,31,33).
What are the key properties of 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea has a molecular weight of 510.64 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[3-[4-(3,4,5-trimethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10413994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).