N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide

C19H21N3O — CID 10979734

IUPACN-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C19H21N3O/c1-14(2)11-18(19(23)22-10-8-20)16-6-3-5-15(12-16)17-7-4-9-21-13-17/h3-7,9,12-14,18H,10-11H2,1-2H3,(H,22,23)
InChIKeyIHQHRMDKNBEEEL-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.52
Rot. Bonds6

About N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide

N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide (PubChem CID 10979734) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide
PubChem CID10979734
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC NameN-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C19H21N3O/c1-14(2)11-18(19(23)22-10-8-20)16-6-3-5-15(12-16)17-7-4-9-21-13-17/h3-7,9,12-14,18H,10-11H2,1-2H3,(H,22,23)
InChIKeyIHQHRMDKNBEEEL-UHFFFAOYSA-N
XLogP3.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
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-pyridin-3-ylphenyl)pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide (CID 10979734) is N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide?
The InChIKey is IHQHRMDKNBEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-14(2)11-18(19(23)22-10-8-20)16-6-3-5-15(12-16)17-7-4-9-21-13-17/h3-7,9,12-14,18H,10-11H2,1-2H3,(H,22,23).
What are the key properties of N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide?
N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide has a molecular weight of 307.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-(3-pyridin-3-ylphenyl)pentanamide is sourced from PubChem (CID 10979734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).