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

C26H35N5O2 — CID 10095254

IUPAC1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2ccnc2-c2ccccc2)cccc1N(C)C
InChIInChI=1S/C26H35N5O2/c1-4-5-9-16-28-26(32)29-24-22(30(2)3)14-10-15-23(24)33-20-11-18-31-19-17-27-25(31)21-12-7-6-8-13-21/h6-8,10,12-15,17,19H,4-5,9,11,16,18,20H2,1-3H3,(H2,28,29,32)
InChIKeyDMCPUDAATOTVFE-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.40
Rot. Bonds12

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

1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10095254) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10095254
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2ccnc2-c2ccccc2)cccc1N(C)C
InChIInChI=1S/C26H35N5O2/c1-4-5-9-16-28-26(32)29-24-22(30(2)3)14-10-15-23(24)33-20-11-18-31-19-17-27-25(31)21-12-7-6-8-13-21/h6-8,10,12-15,17,19H,4-5,9,11,16,18,20H2,1-3H3,(H2,28,29,32)
InChIKeyDMCPUDAATOTVFE-UHFFFAOYSA-N
XLogP5.40
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.40
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-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10095254) is 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2ccnc2-c2ccccc2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is DMCPUDAATOTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-4-5-9-16-28-26(32)29-24-22(30(2)3)14-10-15-23(24)33-20-11-18-31-19-17-27-25(31)21-12-7-6-8-13-21/h6-8,10,12-15,17,19H,4-5,9,11,16,18,20H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 449.60 g/mol, XLogP of 5.40, 12 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-(2-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10095254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).