3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide

C23H27N5O — CID 91112447

IUPAC3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCC3CCNCC3)c2)C1C#N
InChIInChI=1S/C23H27N5O/c1-15-20(13-24)22(21(14-25)16(2)28-15)18-4-3-5-19(12-18)23(29)27-11-8-17-6-9-26-10-7-17/h3-5,12,17,20,22,26H,6-11H2,1-2H3,(H,27,29)
InChIKeyVSGHXNIMXJSSTB-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.30
Rot. Bonds5

About 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide

3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide (PubChem CID 91112447) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
PubChem CID91112447
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCC3CCNCC3)c2)C1C#N
InChIInChI=1S/C23H27N5O/c1-15-20(13-24)22(21(14-25)16(2)28-15)18-4-3-5-19(12-18)23(29)27-11-8-17-6-9-26-10-7-17/h3-5,12,17,20,22,26H,6-11H2,1-2H3,(H,27,29)
InChIKeyVSGHXNIMXJSSTB-UHFFFAOYSA-N
XLogP3.30
TPSA101.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide?
The IUPAC name of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide (CID 91112447) is 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide.
What is the SMILES notation for 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide?
The canonical SMILES for 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide is CC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCC3CCNCC3)c2)C1C#N.
What is the InChIKey of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide?
The InChIKey is VSGHXNIMXJSSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-20(13-24)22(21(14-25)16(2)28-15)18-4-3-5-19(12-18)23(29)27-11-8-17-6-9-26-10-7-17/h3-5,12,17,20,22,26H,6-11H2,1-2H3,(H,27,29).
What are the key properties of 3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide?
3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide has a molecular weight of 389.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-piperidin-4-ylethyl)benzamide is sourced from PubChem (CID 91112447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).