N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C31H31ClN4O3 — CID 98438256

IUPACN-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C31H31ClN4O3/c1-21-10-15-26(17-22(21)2)36-19-28(23-11-13-25(32)14-12-23)33-31(36)34-29(37)20-35(18-27-9-6-16-39-27)30(38)24-7-4-3-5-8-24/h3-5,7-8,10-15,17,19,27H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyIHWTUIFVNIXABB-MHZLTWQESA-N
MW543.07 g/mol
LogP6.07
Rot. Bonds8

About N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98438256) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98438256
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC NameN-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C31H31ClN4O3/c1-21-10-15-26(17-22(21)2)36-19-28(23-11-13-25(32)14-12-23)33-31(36)34-29(37)20-35(18-27-9-6-16-39-27)30(38)24-7-4-3-5-8-24/h3-5,7-8,10-15,17,19,27H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyIHWTUIFVNIXABB-MHZLTWQESA-N
XLogP6.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98405658
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98441779
2,4-dichloro-N-[2-[[1-(3,4-dimethylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827225
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98436182
2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98438252
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 98443031
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 98443032
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418681
N-[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]-2-[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]acetamide
CID 93150451
N-[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]-2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 46144666
2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98405670
N-[2-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98437025

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98438256) is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccccc2)cc1C.
What is the InChIKey of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is IHWTUIFVNIXABB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-21-10-15-26(17-22(21)2)36-19-28(23-11-13-25(32)14-12-23)33-31(36)34-29(37)20-35(18-27-9-6-16-39-27)30(38)24-7-4-3-5-8-24/h3-5,7-8,10-15,17,19,27H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1.
What are the key properties of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 543.07 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98438256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).