3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide

C22H22N6O — CID 91613492

IUPAC3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCn3ccnc3)c2)C1C#N
InChIInChI=1S/C22H22N6O/c1-15-19(12-23)21(20(13-24)16(2)27-15)17-5-3-6-18(11-17)22(29)26-7-4-9-28-10-8-25-14-28/h3,5-6,8,10-11,14,19,21H,4,7,9H2,1-2H3,(H,26,29)
InChIKeyIQWZLBJBZCAPAF-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.20
Rot. Bonds6

About 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide

3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 91613492) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID91613492
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCn3ccnc3)c2)C1C#N
InChIInChI=1S/C22H22N6O/c1-15-19(12-23)21(20(13-24)16(2)27-15)17-5-3-6-18(11-17)22(29)26-7-4-9-28-10-8-25-14-28/h3,5-6,8,10-11,14,19,21H,4,7,9H2,1-2H3,(H,26,29)
InChIKeyIQWZLBJBZCAPAF-UHFFFAOYSA-N
XLogP3.20
TPSA106.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 91015195
4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid
CID 91309166
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
N-(1-benzylpiperidin-4-yl)-3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzamide
CID 91540334
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
N-(3-imidazol-1-ylpropyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 77097246
N-(3-imidazol-1-ylpropyl)-3-pyrimidin-2-yloxybenzamide
CID 52992825
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide (CID 91613492) is 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide is CC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCn3ccnc3)c2)C1C#N.
What is the InChIKey of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is IQWZLBJBZCAPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15-19(12-23)21(20(13-24)16(2)27-15)17-5-3-6-18(11-17)22(29)26-7-4-9-28-10-8-25-14-28/h3,5-6,8,10-11,14,19,21H,4,7,9H2,1-2H3,(H,26,29).
What are the key properties of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide?
3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 386.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 91613492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).