1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

C27H37N5O3 — CID 10412851

IUPAC1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O3/c1-5-6-7-16-28-27(33)30-26-24(31(2)3)10-8-11-25(26)35-18-9-17-32-19-23(29-20-32)21-12-14-22(34-4)15-13-21/h8,10-15,19-20H,5-7,9,16-18H2,1-4H3,(H2,28,30,33)
InChIKeyFETJCLFYGUTKOI-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.41
Rot. Bonds13

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

1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (PubChem CID 10412851) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
PubChem CID10412851
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)cccc1N(C)C
InChIInChI=1S/C27H37N5O3/c1-5-6-7-16-28-27(33)30-26-24(31(2)3)10-8-11-25(26)35-18-9-17-32-19-23(29-20-32)21-12-14-22(34-4)15-13-21/h8,10-15,19-20H,5-7,9,16-18H2,1-4H3,(H2,28,30,33)
InChIKeyFETJCLFYGUTKOI-UHFFFAOYSA-N
XLogP5.41
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

E 5324
CID 132377
1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 162369621
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166633931
1-(Cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166634534
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166636027
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
4-methoxy-N-methyl-2-[4-(4-nitrophenyl)-1H-imidazol-1-yl]aniline
CID 831727
N-[2-({2-Hydroxy-3-[4-(1H-imidazol-2-yl)phenoxy]propyl}amino)ethyl]-N'-phenylurea
CID 13621723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (CID 10412851) is 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The InChIKey is FETJCLFYGUTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-5-6-7-16-28-27(33)30-26-24(31(2)3)10-8-11-25(26)35-18-9-17-32-19-23(29-20-32)21-12-14-22(34-4)15-13-21/h8,10-15,19-20H,5-7,9,16-18H2,1-4H3,(H2,28,30,33).
What are the key properties of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea has a molecular weight of 479.63 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10412851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).