(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride

C20H25ClFN3O3 — CID 69289945

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cccc2CCCO)cc1
InChIInChI=1S/C20H24FN3O3.ClH/c1-27-18(17-14(5-3-11-25)4-2-6-16(17)21)20(26)24-12-13-7-9-15(10-8-13)19(22)23;/h2,4,6-10,18,25H,3,5,11-12H2,1H3,(H3,22,23)(H,24,26);1H/t18-;/m0./s1
InChIKeyGHTWSCNAEQHDKZ-FERBBOLQSA-N
MW409.89 g/mol
LogP2.46
Rot. Bonds9

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride (PubChem CID 69289945) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
PubChem CID69289945
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cccc2CCCO)cc1
InChIInChI=1S/C20H24FN3O3.ClH/c1-27-18(17-14(5-3-11-25)4-2-6-16(17)21)20(26)24-12-13-7-9-15(10-8-13)19(22)23;/h2,4,6-10,18,25H,3,5,11-12H2,1H3,(H3,22,23)(H,24,26);1H/t18-;/m0./s1
InChIKeyGHTWSCNAEQHDKZ-FERBBOLQSA-N
XLogP2.46
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide;hydrochloride
CID 69290463
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride (CID 69289945) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cccc2CCCO)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride?
The InChIKey is GHTWSCNAEQHDKZ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H24FN3O3.ClH/c1-27-18(17-14(5-3-11-25)4-2-6-16(17)21)20(26)24-12-13-7-9-15(10-8-13)19(22)23;/h2,4,6-10,18,25H,3,5,11-12H2,1H3,(H3,22,23)(H,24,26);1H/t18-;/m0./s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride has a molecular weight of 409.89 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride is sourced from PubChem (CID 69289945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).