(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride

C18H22ClN3O2 — CID 69290685

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@](C)(OC)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O2.ClH/c1-18(23-2,15-6-4-3-5-7-15)17(22)21-12-13-8-10-14(11-9-13)16(19)20;/h3-11H,12H2,1-2H3,(H3,19,20)(H,21,22);1H/t18-;/m0./s1
InChIKeyKYIWEXBMEFTLPB-FERBBOLQSA-N
MW347.85 g/mol
LogP2.57
Rot. Bonds6

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride (PubChem CID 69290685) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
PubChem CID69290685
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@](C)(OC)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O2.ClH/c1-18(23-2,15-6-4-3-5-7-15)17(22)21-12-13-8-10-14(11-9-13)16(19)20;/h3-11H,12H2,1-2H3,(H3,19,20)(H,21,22);1H/t18-;/m0./s1
InChIKeyKYIWEXBMEFTLPB-FERBBOLQSA-N
XLogP2.57
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.57
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

N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2S)-N-[(3-acetamidophenyl)methyl]-2-methoxy-2-phenylpropanamide
CID 95614299
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
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
CID 82253623
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
2-methoxy-2-phenylpropanehydrazide
CID 138489021
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride (CID 69290685) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@](C)(OC)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride?
The InChIKey is KYIWEXBMEFTLPB-FERBBOLQSA-N. The full InChI is InChI=1S/C18H21N3O2.ClH/c1-18(23-2,15-6-4-3-5-7-15)17(22)21-12-13-8-10-14(11-9-13)16(19)20;/h3-11H,12H2,1-2H3,(H3,19,20)(H,21,22);1H/t18-;/m0./s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride is sourced from PubChem (CID 69290685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).