N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C32H34N4O5 — CID 98440219

IUPACN-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C32H34N4O5/c1-3-40-27-15-8-13-25(19-27)36-21-29(23-10-5-4-6-11-23)33-32(36)34-30(37)22-35(20-28-16-9-17-41-28)31(38)24-12-7-14-26(18-24)39-2/h4-8,10-15,18-19,21,28H,3,9,16-17,20,22H2,1-2H3,(H,33,34,37)/t28-/m0/s1
InChIKeyDVSPXXFNZTZLCW-NDEPHWFRSA-N
MW554.65 g/mol
LogP5.21
Rot. Bonds11

About N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98440219) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98440219
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC NameN-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C32H34N4O5/c1-3-40-27-15-8-13-25(19-27)36-21-29(23-10-5-4-6-11-23)33-32(36)34-30(37)22-35(20-28-16-9-17-41-28)31(38)24-12-7-14-26(18-24)39-2/h4-8,10-15,18-19,21,28H,3,9,16-17,20,22H2,1-2H3,(H,33,34,37)/t28-/m0/s1
InChIKeyDVSPXXFNZTZLCW-NDEPHWFRSA-N
XLogP5.21
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98431956
N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98440218
2-[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]acetamide
CID 93149410
3-methoxy-N-[2-[[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42828152
2,4-dichloro-N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46144328
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-dimethoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98385589
4-fluoro-N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827282
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
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-[2-[[1-(3-chlorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide
CID 46145158

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98440219) is N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccc(OC)c2)c1.
What is the InChIKey of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is DVSPXXFNZTZLCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-3-40-27-15-8-13-25(19-27)36-21-29(23-10-5-4-6-11-23)33-32(36)34-30(37)22-35(20-28-16-9-17-41-28)31(38)24-12-7-14-26(18-24)39-2/h4-8,10-15,18-19,21,28H,3,9,16-17,20,22H2,1-2H3,(H,33,34,37)/t28-/m0/s1.
What are the key properties of N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 554.65 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98440219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).