2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C22H22ClN5O2 — CID 20608761

IUPAC2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1
InChIInChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29)
InChIKeyJYKRCYINEBKMSR-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 20608761) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID20608761
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1
InChIInChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29)
InChIKeyJYKRCYINEBKMSR-UHFFFAOYSA-N
XLogP2.18
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 11730366
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 24856375
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11734268
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 20608761) is 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1.
What is the InChIKey of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is JYKRCYINEBKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29).
What are the key properties of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 423.90 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 20608761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).