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

C31H33N5O4 — CID 42828226

IUPACN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CCN(C)C)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C31H33N5O4/c1-21-5-9-23(10-6-21)26-18-36(25-12-7-22(2)8-13-25)31(32-26)33-29(37)19-35(16-15-34(3)4)30(38)24-11-14-27-28(17-24)40-20-39-27/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,32,33,37)
InChIKeyQWGMFNIAYILPNJ-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.53
Rot. Bonds9

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

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42828226) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42828226
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CCN(C)C)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C31H33N5O4/c1-21-5-9-23(10-6-21)26-18-36(25-12-7-22(2)8-13-25)31(32-26)33-29(37)19-35(16-15-34(3)4)30(38)24-11-14-27-28(17-24)40-20-39-27/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,32,33,37)
InChIKeyQWGMFNIAYILPNJ-UHFFFAOYSA-N
XLogP4.53
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42828190
N-[2-[[1,4-bis(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 42829783
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-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46145044
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
4-chloro-N-[2-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42828243
N-ethyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42828399
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 42826520
N-[2-[[1-(3-chlorophenyl)-4-(4-chlorophenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 46146259
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 42826521
3-methoxy-N-[2-[[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42828152

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 42828226) is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CCN(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-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QWGMFNIAYILPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-21-5-9-23(10-6-21)26-18-36(25-12-7-22(2)8-13-25)31(32-26)33-29(37)19-35(16-15-34(3)4)30(38)24-11-14-27-28(17-24)40-20-39-27/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,32,33,37).
What are the key properties of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42828226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).