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

C30H43N5O2 — CID 10346068

IUPAC1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(CCCC)cc3)c2)cccc1N(C)C
InChIInChI=1S/C30H43N5O2/c1-5-7-9-19-31-30(36)33-29-27(34(3)4)13-10-14-28(29)37-21-11-20-35-22-26(32-23-35)25-17-15-24(16-18-25)12-8-6-2/h10,13-18,22-23H,5-9,11-12,19-21H2,1-4H3,(H2,31,33,36)
InChIKeyKGLIRNVBEZUXJQ-UHFFFAOYSA-N
MW505.71 g/mol
LogP6.74
Rot. Bonds15

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

1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (PubChem CID 10346068) has the molecular formula C30H43N5O2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
PubChem CID10346068
Molecular FormulaC30H43N5O2
Molecular Weight505.71 g/mol
Exact Mass505.34
IUPAC Name1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(CCCC)cc3)c2)cccc1N(C)C
InChIInChI=1S/C30H43N5O2/c1-5-7-9-19-31-30(36)33-29-27(34(3)4)13-10-14-28(29)37-21-11-20-35-22-26(32-23-35)25-17-15-24(16-18-25)12-8-6-2/h10,13-18,22-23H,5-9,11-12,19-21H2,1-4H3,(H2,31,33,36)
InChIKeyKGLIRNVBEZUXJQ-UHFFFAOYSA-N
XLogP6.74
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 56.74
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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Related Compounds

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CID 132377
Syn-dfci-00114
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1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
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[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-[3-(1H-indol-3-yl)-propyl]-amine
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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
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4-methoxy-N-methyl-2-[4-(4-nitrophenyl)-1H-imidazol-1-yl]aniline
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1-[4-(1H-Imidazol-4-ylmethyl)-benzyl]-3-(3-methoxy-phenyl)-urea
CID 9819139
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9824974

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (CID 10346068) is 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(CCCC)cc3)c2)cccc1N(C)C.
What is the InChIKey of 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The InChIKey is KGLIRNVBEZUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2/c1-5-7-9-19-31-30(36)33-29-27(34(3)4)13-10-14-28(29)37-21-11-20-35-22-26(32-23-35)25-17-15-24(16-18-25)12-8-6-2/h10,13-18,22-23H,5-9,11-12,19-21H2,1-4H3,(H2,31,33,36).
What are the key properties of 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea has a molecular weight of 505.71 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(4-butylphenyl)imidazol-1-yl]propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is sourced from PubChem (CID 10346068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).