N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide

C19H21N3O — CID 41306434

IUPACN-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide
SMILESCN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C19H21N3O/c1-22(15-17-6-3-2-4-7-17)13-5-12-21-19(23)18-10-8-16(14-20)9-11-18/h2-4,6-11H,5,12-13,15H2,1H3,(H,21,23)
InChIKeyITUAAGUADXVGBR-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.81
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide

N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide (PubChem CID 41306434) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide
PubChem CID41306434
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide
SMILESCN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C19H21N3O/c1-22(15-17-6-3-2-4-7-17)13-5-12-21-19(23)18-10-8-16(14-20)9-11-18/h2-4,6-11H,5,12-13,15H2,1H3,(H,21,23)
InChIKeyITUAAGUADXVGBR-UHFFFAOYSA-N
XLogP2.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide (CID 41306434) is N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide is CN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide?
The InChIKey is ITUAAGUADXVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22(15-17-6-3-2-4-7-17)13-5-12-21-19(23)18-10-8-16(14-20)9-11-18/h2-4,6-11H,5,12-13,15H2,1H3,(H,21,23).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide?
N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide has a molecular weight of 307.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-4-cyanobenzamide is sourced from PubChem (CID 41306434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).