N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride

C25H27ClN4O3 — CID 45263329

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCC(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C25H26N4O3.ClH/c1-16-7-12-21(28-15-22(30)18-5-3-2-4-6-18)24(32)20(16)13-23(31)29-14-17-8-10-19(11-9-17)25(26)27;/h2-12,28,32H,13-15H2,1H3,(H3,26,27)(H,29,31);1H
InChIKeyRMZJOKTVTSYCSD-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.56
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride (PubChem CID 45263329) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
PubChem CID45263329
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCC(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C25H26N4O3.ClH/c1-16-7-12-21(28-15-22(30)18-5-3-2-4-6-18)24(32)20(16)13-23(31)29-14-17-8-10-19(11-9-17)25(26)27;/h2-12,28,32H,13-15H2,1H3,(H3,26,27)(H,29,31);1H
InChIKeyRMZJOKTVTSYCSD-UHFFFAOYSA-N
XLogP3.56
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263335
2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride
CID 45263667
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
2-hydroxy-6-methyl-3-(phenacylamino)benzoic acid
CID 66728197
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 155484117
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride (CID 45263329) is N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCC(=O)c3ccccc3)c2O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride?
The InChIKey is RMZJOKTVTSYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.ClH/c1-16-7-12-21(28-15-22(30)18-5-3-2-4-6-18)24(32)20(16)13-23(31)29-14-17-8-10-19(11-9-17)25(26)27;/h2-12,28,32H,13-15H2,1H3,(H3,26,27)(H,29,31);1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride has a molecular weight of 466.97 g/mol, XLogP of 3.56, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 45263329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).