N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C31H32N4O4 — CID 42828190

IUPACN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C31H32N4O4/c1-20(2)16-34(30(37)24-11-14-27-28(15-24)39-19-38-27)18-29(36)33-31-32-26(23-9-5-21(3)6-10-23)17-35(31)25-12-7-22(4)8-13-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36)
InChIKeyVQEOOIVSFKGYQF-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.62
Rot. Bonds8

About N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42828190) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID42828190
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C31H32N4O4/c1-20(2)16-34(30(37)24-11-14-27-28(15-24)39-19-38-27)18-29(36)33-31-32-26(23-9-5-21(3)6-10-23)17-35(31)25-12-7-22(4)8-13-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36)
InChIKeyVQEOOIVSFKGYQF-UHFFFAOYSA-N
XLogP5.62
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42828226
N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46145044
4-methoxy-N-[2-[[1-(4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46144508
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46145519
N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46146480
2-[acetyl(2-methylpropyl)amino]-N-[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]acetamide
CID 42828098
4-chloro-N-[2-[[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46146414
N-[2-[[1-(4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 46144510
N-[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 42828307
N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42828405
N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 46146488
N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98418798

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 42828190) is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VQEOOIVSFKGYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-20(2)16-34(30(37)24-11-14-27-28(15-24)39-19-38-27)18-29(36)33-31-32-26(23-9-5-21(3)6-10-23)17-35(31)25-12-7-22(4)8-13-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,32,33,36).
What are the key properties of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42828190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).