4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

C24H28N4O — CID 67401874

IUPAC4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H28N4O/c1-17-14-21(27-13-11-22(16-27)28-12-3-4-18(28)2)9-10-23(17)26-24(29)20-7-5-19(15-25)6-8-20/h5-10,14,18,22H,3-4,11-13,16H2,1-2H3,(H,26,29)
InChIKeyCEWAIICUIUECEM-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.18
Rot. Bonds4

About 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 67401874) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID67401874
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H28N4O/c1-17-14-21(27-13-11-22(16-27)28-12-3-4-18(28)2)9-10-23(17)26-24(29)20-7-5-19(15-25)6-8-20/h5-10,14,18,22H,3-4,11-13,16H2,1-2H3,(H,26,29)
InChIKeyCEWAIICUIUECEM-UHFFFAOYSA-N
XLogP4.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 67401874) is 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is CEWAIICUIUECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-14-21(27-13-11-22(16-27)28-12-3-4-18(28)2)9-10-23(17)26-24(29)20-7-5-19(15-25)6-8-20/h5-10,14,18,22H,3-4,11-13,16H2,1-2H3,(H,26,29).
What are the key properties of 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 388.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 67401874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).