N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride

C24H28ClN5O2 — CID 45263667

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H27N5O2.ClH/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26;/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30);1H
InChIKeyGPNYTCMCOURFRN-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.51
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride (PubChem CID 45263667) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride
PubChem CID45263667
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H27N5O2.ClH/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26;/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30);1H
InChIKeyGPNYTCMCOURFRN-UHFFFAOYSA-N
XLogP2.51
TPSA113.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.51
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'}

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
CID 45263670
N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
CID 45263329
2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140516934
2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263335
2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 20608775
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride (CID 45263667) is N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride?
The InChIKey is GPNYTCMCOURFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.ClH/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26;/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30);1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 2.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 45263667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).