methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate

C25H30N2O2 — CID 22400442

IUPACmethyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
SMILESCCCCc1ncc(CC(Cc2ccccc2)C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-24-26-18-23(27(24)19-21-13-9-6-10-14-21)17-22(25(28)29-2)16-20-11-7-5-8-12-20/h5-14,18,22H,3-4,15-17,19H2,1-2H3
InChIKeyMCIXSTJYPYHLPZ-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.85
Rot. Bonds10

About methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate

methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate (PubChem CID 22400442) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
PubChem CID22400442
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Namemethyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
SMILESCCCCc1ncc(CC(Cc2ccccc2)C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-24-26-18-23(27(24)19-21-13-9-6-10-14-21)17-22(25(28)29-2)16-20-11-7-5-8-12-20/h5-14,18,22H,3-4,15-17,19H2,1-2H3
InChIKeyMCIXSTJYPYHLPZ-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
CID 141217282
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate (CID 22400442) is methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate is CCCCc1ncc(CC(Cc2ccccc2)C(=O)OC)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate?
The InChIKey is MCIXSTJYPYHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-4-15-24-26-18-23(27(24)19-21-13-9-6-10-14-21)17-22(25(28)29-2)16-20-11-7-5-8-12-20/h5-14,18,22H,3-4,15-17,19H2,1-2H3.
What are the key properties of methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate?
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate has a molecular weight of 390.53 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate is sourced from PubChem (CID 22400442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).