2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C31H30Cl2N4O4 — CID 46144328

IUPAC2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H30Cl2N4O4/c1-2-40-24-11-6-10-23(17-24)37-19-28(21-8-4-3-5-9-21)34-31(37)35-29(38)20-36(18-25-12-7-15-41-25)30(39)26-14-13-22(32)16-27(26)33/h3-6,8-11,13-14,16-17,19,25H,2,7,12,15,18,20H2,1H3,(H,34,35,38)
InChIKeyMJDQJKNRGDQMCU-UHFFFAOYSA-N
MW593.51 g/mol
LogP6.50
Rot. Bonds10

About 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46144328) has the molecular formula C31H30Cl2N4O4 and a molecular weight of 593.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46144328
Molecular FormulaC31H30Cl2N4O4
Molecular Weight593.51 g/mol
Exact Mass592.16
IUPAC Name2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H30Cl2N4O4/c1-2-40-24-11-6-10-23(17-24)37-19-28(21-8-4-3-5-9-21)34-31(37)35-29(38)20-36(18-25-12-7-15-41-25)30(39)26-14-13-22(32)16-27(26)33/h3-6,8-11,13-14,16-17,19,25H,2,7,12,15,18,20H2,1H3,(H,34,35,38)
InChIKeyMJDQJKNRGDQMCU-UHFFFAOYSA-N
XLogP6.50
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98440218
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-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98440219
2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42826033
2-[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]acetamide
CID 93149410
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-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-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98438256
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
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418681
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46144328) is 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is CCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is MJDQJKNRGDQMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4/c1-2-40-24-11-6-10-23(17-24)37-19-28(21-8-4-3-5-9-21)34-31(37)35-29(38)20-36(18-25-12-7-15-41-25)30(39)26-14-13-22(32)16-27(26)33/h3-6,8-11,13-14,16-17,19,25H,2,7,12,15,18,20H2,1H3,(H,34,35,38).
What are the key properties of 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 593.51 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46144328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).