N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide

C25H29N3O — CID 10271564

IUPACN-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIInChI=1S/C25H29N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-10,17-18,24,27H,11,13-16H2,1-2H3,(H,28,29)
InChIKeyYMDHLHZVVIBPIA-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.50
Rot. Bonds7

About N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide (PubChem CID 10271564) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide
PubChem CID10271564
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIInChI=1S/C25H29N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-10,17-18,24,27H,11,13-16H2,1-2H3,(H,28,29)
InChIKeyYMDHLHZVVIBPIA-UHFFFAOYSA-N
XLogP4.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide (CID 10271564) is N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide?
The InChIKey is YMDHLHZVVIBPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-10,17-18,24,27H,11,13-16H2,1-2H3,(H,28,29).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide has a molecular weight of 387.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).