2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid

C25H28ClN3O3 — CID 15356437

IUPAC2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H28ClN3O3/c1-2-3-9-22-28-25(26)21(16-24(31)32)29(22)17-19-10-13-20(14-11-19)27-23(30)15-12-18-7-5-4-6-8-18/h4-8,10-11,13-14H,2-3,9,12,15-17H2,1H3,(H,27,30)(H,31,32)
InChIKeyKDVTYBDSKMFSCM-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.13
Rot. Bonds11

About 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid

2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid (PubChem CID 15356437) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
PubChem CID15356437
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H28ClN3O3/c1-2-3-9-22-28-25(26)21(16-24(31)32)29(22)17-19-10-13-20(14-11-19)27-23(30)15-12-18-7-5-4-6-8-18/h4-8,10-11,13-14H,2-3,9,12,15-17H2,1H3,(H,27,30)(H,31,32)
InChIKeyKDVTYBDSKMFSCM-UHFFFAOYSA-N
XLogP5.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
CID 19815454
ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
CID 19797537
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-[4-[[2-(heptylamino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814556
N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide
CID 13075835
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
CID 45346474
N-(4-butylphenyl)-5-oxo-5-phenylpentanamide
CID 108796131

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid (CID 15356437) is 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid is CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid?
The InChIKey is KDVTYBDSKMFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-2-3-9-22-28-25(26)21(16-24(31)32)29(22)17-19-10-13-20(14-11-19)27-23(30)15-12-18-7-5-4-6-8-18/h4-8,10-11,13-14H,2-3,9,12,15-17H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid?
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid has a molecular weight of 453.97 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid is sourced from PubChem (CID 15356437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).