1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

C25H33N5O2 — CID 11743702

IUPAC1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc(N)c2)c1
InChIInChI=1S/C25H33N5O2/c1-3-4-5-13-27-25(31)29-24-19(2)9-6-12-23(24)32-15-8-14-30-17-22(28-18-30)20-10-7-11-21(26)16-20/h6-7,9-12,16-18H,3-5,8,13-15,26H2,1-2H3,(H2,27,29,31)
InChIKeyPFURPQALXPBWRC-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.22
Rot. Bonds11

About 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea

1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (PubChem CID 11743702) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
PubChem CID11743702
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc(N)c2)c1
InChIInChI=1S/C25H33N5O2/c1-3-4-5-13-27-25(31)29-24-19(2)9-6-12-23(24)32-15-8-14-30-17-22(28-18-30)20-10-7-11-21(26)16-20/h6-7,9-12,16-18H,3-5,8,13-15,26H2,1-2H3,(H2,27,29,31)
InChIKeyPFURPQALXPBWRC-UHFFFAOYSA-N
XLogP5.22
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea (CID 11743702) is 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc(N)c2)c1.
What is the InChIKey of 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
The InChIKey is PFURPQALXPBWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-3-4-5-13-27-25(31)29-24-19(2)9-6-12-23(24)32-15-8-14-30-17-22(28-18-30)20-10-7-11-21(26)16-20/h6-7,9-12,16-18H,3-5,8,13-15,26H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea?
1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea has a molecular weight of 435.57 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea is sourced from PubChem (CID 11743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).