1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea

C27H37N5O2 — CID 10389684

IUPAC1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-4-5-6-10-17-28-27(33)30-26-24(31(2)3)15-11-16-25(26)34-19-12-18-32-20-23(29-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,4-6,10,12,17-19H2,1-3H3,(H2,28,30,33)
InChIKeyCSTKENWENAOKCJ-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.79
Rot. Bonds13

About 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea

1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea (PubChem CID 10389684) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea
PubChem CID10389684
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-4-5-6-10-17-28-27(33)30-26-24(31(2)3)15-11-16-25(26)34-19-12-18-32-20-23(29-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,4-6,10,12,17-19H2,1-3H3,(H2,28,30,33)
InChIKeyCSTKENWENAOKCJ-UHFFFAOYSA-N
XLogP5.79
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea (CID 10389684) is 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea?
The InChIKey is CSTKENWENAOKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-4-5-6-10-17-28-27(33)30-26-24(31(2)3)15-11-16-25(26)34-19-12-18-32-20-23(29-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,4-6,10,12,17-19H2,1-3H3,(H2,28,30,33).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea?
1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea has a molecular weight of 463.63 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-hexylurea is sourced from PubChem (CID 10389684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).