5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C24H34N4O3 — CID 140752542

IUPAC5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(C#N)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C24H34N4O3/c1-5-28(19-6-8-31-9-7-19)22-12-18(13-25)11-20(17(22)4)23(29)26-14-21-15(2)10-16(3)27-24(21)30/h11-12,15-16,19,21H,5-10,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYLHQEPJVISTYAV-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.76
Rot. Bonds6

About 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 140752542) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

Compound Name5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID140752542
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(C#N)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C24H34N4O3/c1-5-28(19-6-8-31-9-7-19)22-12-18(13-25)11-20(17(22)4)23(29)26-14-21-15(2)10-16(3)27-24(21)30/h11-12,15-16,19,21H,5-10,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYLHQEPJVISTYAV-UHFFFAOYSA-N
XLogP2.76
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The IUPAC name of 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 140752542) is 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.
What is the SMILES notation for 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The canonical SMILES for 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(C#N)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1.
What is the InChIKey of 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is YLHQEPJVISTYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-28(19-6-8-31-9-7-19)22-12-18(13-25)11-20(17(22)4)23(29)26-14-21-15(2)10-16(3)27-24(21)30/h11-12,15-16,19,21H,5-10,14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 140752542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).