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

C16H19N5O — CID 110953442

IUPAC2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(/NCC(=O)Nc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H19N5O/c1-17-16(19-10-13-6-3-2-4-7-13)20-12-15(22)21-14-8-5-9-18-11-14/h2-9,11H,10,12H2,1H3,(H,21,22)(H2,17,19,20)
InChIKeyDOAWBLVHUMVMKR-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.39
Rot. Bonds5

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

2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide (PubChem CID 110953442) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
PubChem CID110953442
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(/NCC(=O)Nc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H19N5O/c1-17-16(19-10-13-6-3-2-4-7-13)20-12-15(22)21-14-8-5-9-18-11-14/h2-9,11H,10,12H2,1H3,(H,21,22)(H2,17,19,20)
InChIKeyDOAWBLVHUMVMKR-UHFFFAOYSA-N
XLogP1.39
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
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

2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 110969344
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111957367
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
2-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111649882
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111938995
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 111093026

Frequently Asked Questions

What is the IUPAC name of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide (CID 110953442) is 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide is C/N=C(/NCC(=O)Nc1cccnc1)NCc1ccccc1.
What is the InChIKey of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
The InChIKey is DOAWBLVHUMVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-17-16(19-10-13-6-3-2-4-7-13)20-12-15(22)21-14-8-5-9-18-11-14/h2-9,11H,10,12H2,1H3,(H,21,22)(H2,17,19,20).
What are the key properties of 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide?
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide has a molecular weight of 297.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 110953442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).