2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

C17H20ClN5O — CID 111132283

IUPAC2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)Nc1cccnc1
InChIInChI=1S/C17H20ClN5O/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyYTSHHUGVKAHGAM-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.43
Rot. Bonds6

About 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (PubChem CID 111132283) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
PubChem CID111132283
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)Nc1cccnc1
InChIInChI=1S/C17H20ClN5O/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyYTSHHUGVKAHGAM-UHFFFAOYSA-N
XLogP2.43
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.43
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-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111854011
2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111901378
2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111196132
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111412755
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 111093026
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111648744
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 110981371
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
CID 111131304
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (CID 111132283) is 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is CCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)Nc1cccnc1.
What is the InChIKey of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The InChIKey is YTSHHUGVKAHGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide has a molecular weight of 345.83 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111132283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).