N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide

C30H42N6O3S — CID 22958759

IUPACN-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
SMILESCC(CCN1CCN(S(C)(=O)=O)C(C(=O)NCCc2cncn2Cc2ccc(N(C)C)cc2)C1)c1ccccc1
InChIInChI=1S/C30H42N6O3S/c1-24(26-8-6-5-7-9-26)15-17-34-18-19-36(40(4,38)39)29(22-34)30(37)32-16-14-28-20-31-23-35(28)21-25-10-12-27(13-11-25)33(2)3/h5-13,20,23-24,29H,14-19,21-22H2,1-4H3,(H,32,37)
InChIKeyNDMIKDILLHOLBK-UHFFFAOYSA-N
MW566.77 g/mol
LogP2.80
Rot. Bonds12

About N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide

N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide (PubChem CID 22958759) has the molecular formula C30H42N6O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
PubChem CID22958759
Molecular FormulaC30H42N6O3S
Molecular Weight566.77 g/mol
Exact Mass566.30
IUPAC NameN-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
SMILESCC(CCN1CCN(S(C)(=O)=O)C(C(=O)NCCc2cncn2Cc2ccc(N(C)C)cc2)C1)c1ccccc1
InChIInChI=1S/C30H42N6O3S/c1-24(26-8-6-5-7-9-26)15-17-34-18-19-36(40(4,38)39)29(22-34)30(37)32-16-14-28-20-31-23-35(28)21-25-10-12-27(13-11-25)33(2)3/h5-13,20,23-24,29H,14-19,21-22H2,1-4H3,(H,32,37)
InChIKeyNDMIKDILLHOLBK-UHFFFAOYSA-N
XLogP2.80
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3H-Imidazole-4-carboxylic acid, 3-methyl-5-[(pyridin-4-ylmethyl)amino]-, (4-tert-butylphenyl)amide
CID 6425419
N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-(4-fluorobenzenesulfonyl)amino]acetamide
CID 23646367
(R)-5-(3-(3-Methyl-2-oxoimidazolidin-1-YL)piperidin-1-YL)-3-((4-(piperidin-4-YL)phenyl)amino)pyrazine-2-carboxamide
CID 118114824
2-[5-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]-4-methylimidazol-1-yl]-N-piperidin-3-ylacetamide
CID 44453288
2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide
CID 25022639
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 58873320
US11186544, Example 258
CID 142493665
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyrazin-2-ylethyl]-N-(4-phenylphenyl)-1H-imidazole-5-carboxamide
CID 167098739
N-{[4-(Dimethylamino)phenyl]methyl}-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]piperidine-4-carboxamide
CID 16028052
N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-phenylimidazole-4-carboxamide
CID 16326606
(4E,8E)-2-[benzenesulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienamide
CID 44282596
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 44360829

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The IUPAC name of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide (CID 22958759) is N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The canonical SMILES for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide is CC(CCN1CCN(S(C)(=O)=O)C(C(=O)NCCc2cncn2Cc2ccc(N(C)C)cc2)C1)c1ccccc1.
What is the InChIKey of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The InChIKey is NDMIKDILLHOLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-24(26-8-6-5-7-9-26)15-17-34-18-19-36(40(4,38)39)29(22-34)30(37)32-16-14-28-20-31-23-35(28)21-25-10-12-27(13-11-25)33(2)3/h5-13,20,23-24,29H,14-19,21-22H2,1-4H3,(H,32,37).
What are the key properties of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide is sourced from PubChem (CID 22958759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).