2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide

C17H21N5O — CID 111093026

IUPAC2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(=O)Nc1cccnc1
InChIInChI=1S/C17H21N5O/c1-22(2)17(19-11-14-7-4-3-5-8-14)20-13-16(23)21-15-9-6-10-18-12-15/h3-10,12H,11,13H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyCOWONYWHMQGMLI-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.73
Rot. Bonds5

About 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide

2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide (PubChem CID 111093026) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
PubChem CID111093026
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(=O)Nc1cccnc1
InChIInChI=1S/C17H21N5O/c1-22(2)17(19-11-14-7-4-3-5-8-14)20-13-16(23)21-15-9-6-10-18-12-15/h3-10,12H,11,13H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyCOWONYWHMQGMLI-UHFFFAOYSA-N
XLogP1.73
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111132283
2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111802890
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111901378
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111854011
N-[2-oxo-2-(pyridin-3-ylamino)ethyl]-4-phenoxybenzamide
CID 4788207
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide (CID 111093026) is 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide is CN(C)/C(=N\Cc1ccccc1)NCC(=O)Nc1cccnc1.
What is the InChIKey of 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The InChIKey is COWONYWHMQGMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-22(2)17(19-11-14-7-4-3-5-8-14)20-13-16(23)21-15-9-6-10-18-12-15/h3-10,12H,11,13H2,1-2H3,(H,19,20)(H,21,23).
What are the key properties of 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide has a molecular weight of 311.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111093026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).