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

C27H37N5O2 — CID 10095943

IUPAC3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea
SMILESCCCCCN(C)C(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-5-6-10-17-31(4)27(33)29-26-24(30(2)3)15-11-16-25(26)34-19-12-18-32-20-23(28-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,5-6,10,12,17-19H2,1-4H3,(H,29,33)
InChIKeyBQUFBLKXHOGXFE-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.74
Rot. Bonds12

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

3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea (PubChem CID 10095943) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea.

Molecular Properties

Compound Name3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea
PubChem CID10095943
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea
SMILESCCCCCN(C)C(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O2/c1-5-6-10-17-31(4)27(33)29-26-24(30(2)3)15-11-16-25(26)34-19-12-18-32-20-23(28-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,5-6,10,12,17-19H2,1-4H3,(H,29,33)
InChIKeyBQUFBLKXHOGXFE-UHFFFAOYSA-N
XLogP5.74
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
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 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea?
The IUPAC name of 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea (CID 10095943) is 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea.
What is the SMILES notation for 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea?
The canonical SMILES for 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea is CCCCCN(C)C(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea?
The InChIKey is BQUFBLKXHOGXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-5-6-10-17-31(4)27(33)29-26-24(30(2)3)15-11-16-25(26)34-19-12-18-32-20-23(28-21-32)22-13-8-7-9-14-22/h7-9,11,13-16,20-21H,5-6,10,12,17-19H2,1-4H3,(H,29,33).
What are the key properties of 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea?
3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea has a molecular weight of 463.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea is sourced from PubChem (CID 10095943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).