4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C31H31ClN4O5 — CID 98418681

IUPAC4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C31H31ClN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m1/s1
InChIKeyJKQZTJBJTMIYLE-RUZDIDTESA-N
MW575.07 g/mol
LogP5.47
Rot. Bonds10

About 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98418681) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98418681
Molecular FormulaC31H31ClN4O5
Molecular Weight575.07 g/mol
Exact Mass574.20
IUPAC Name4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C31H31ClN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m1/s1
InChIKeyJKQZTJBJTMIYLE-RUZDIDTESA-N
XLogP5.47
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98385589
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98438256
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
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-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93151653
4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
CID 42829750
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42827162
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-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418796
N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93151678
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 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98418681) is 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is JKQZTJBJTMIYLE-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m1/s1.
What are the key properties of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 575.07 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98418681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).