(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride

C20H22ClN5O2 — CID 69290463

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C20H21N5O2.ClH/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22;/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26);1H/t18-;/m0./s1
InChIKeyNYBSHKNZEFPFAO-FERBBOLQSA-N
MW399.88 g/mol
LogP2.58
Rot. Bonds7

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride (PubChem CID 69290463) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride
PubChem CID69290463
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C20H21N5O2.ClH/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22;/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26);1H/t18-;/m0./s1
InChIKeyNYBSHKNZEFPFAO-FERBBOLQSA-N
XLogP2.58
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride (CID 69290463) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride?
The InChIKey is NYBSHKNZEFPFAO-FERBBOLQSA-N. The full InChI is InChI=1S/C20H21N5O2.ClH/c1-27-18(15-6-8-17(9-7-15)25-11-10-23-13-25)20(26)24-12-14-2-4-16(5-3-14)19(21)22;/h2-11,13,18H,12H2,1H3,(H3,21,22)(H,24,26);1H/t18-;/m0./s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride is sourced from PubChem (CID 69290463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).