N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide

C22H22ClN5O2 — CID 166632955

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccncc3)c2Cl)nc1
InChIInChI=1S/C22H22ClN5O2/c1-15(29)26-12-11-25-13-16-5-6-20(27-14-16)28-22(30)19-4-2-3-18(21(19)23)17-7-9-24-10-8-17/h2-10,14,25H,11-13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyWCPWMCGDLPXOBN-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.28
Rot. Bonds8

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide (PubChem CID 166632955) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide
PubChem CID166632955
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccncc3)c2Cl)nc1
InChIInChI=1S/C22H22ClN5O2/c1-15(29)26-12-11-25-13-16-5-6-20(27-14-16)28-22(30)19-4-2-3-18(21(19)23)17-7-9-24-10-8-17/h2-10,14,25H,11-13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyWCPWMCGDLPXOBN-UHFFFAOYSA-N
XLogP3.28
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide
CID 166635939
2,3-dichloro-N-(5-formyl-2-pyridinyl)benzamide
CID 54312256
N-[2-[(3-chlorophenyl)methylamino]ethyl]acetamide
CID 28710214
6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridine-8-carboxamide
CID 155560527
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
N-[2-[(4-bromophenyl)methylamino]ethyl]acetamide
CID 28684406
N-(5-pyridin-4-yl-2-pyridinyl)acetamide
CID 102057434
3-acetamido-N-[5-(hydroxymethyl)-2-pyridinyl]benzamide
CID 82343720
2-amino-3-[6-[(2,3-dichloropyridine-4-carbonyl)amino]-3-pyridinyl]propanoic acid
CID 139998985
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
N-[5-(2-chloro-3-pyridinyl)-2-pyridinyl]acetamide
CID 90094997

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide (CID 166632955) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccncc3)c2Cl)nc1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide?
The InChIKey is WCPWMCGDLPXOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-15(29)26-12-11-25-13-16-5-6-20(27-14-16)28-22(30)19-4-2-3-18(21(19)23)17-7-9-24-10-8-17/h2-10,14,25H,11-13H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide has a molecular weight of 423.90 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-pyridin-4-ylbenzamide is sourced from PubChem (CID 166632955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).