(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride

C24H25ClF2N4O3 — CID 69291792

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(OCc3cccnc3)cc2F)cc1
InChIInChI=1S/C24H24F2N4O3.ClH/c1-2-32-22(24(31)30-13-15-5-7-17(8-6-15)23(27)28)21-19(25)10-18(11-20(21)26)33-14-16-4-3-9-29-12-16;/h3-12,22H,2,13-14H2,1H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1
InChIKeyMGFLXBNMQFZMMK-FTBISJDPSA-N
MW490.94 g/mol
LogP4.04
Rot. Bonds10

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride (PubChem CID 69291792) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
PubChem CID69291792
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(OCc3cccnc3)cc2F)cc1
InChIInChI=1S/C24H24F2N4O3.ClH/c1-2-32-22(24(31)30-13-15-5-7-17(8-6-15)23(27)28)21-19(25)10-18(11-20(21)26)33-14-16-4-3-9-29-12-16;/h3-12,22H,2,13-14H2,1H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1
InChIKeyMGFLXBNMQFZMMK-FTBISJDPSA-N
XLogP4.04
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.04
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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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
CID 69290928
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(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-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride (CID 69291792) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(OCc3cccnc3)cc2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride?
The InChIKey is MGFLXBNMQFZMMK-FTBISJDPSA-N. The full InChI is InChI=1S/C24H24F2N4O3.ClH/c1-2-32-22(24(31)30-13-15-5-7-17(8-6-15)23(27)28)21-19(25)10-18(11-20(21)26)33-14-16-4-3-9-29-12-16;/h3-12,22H,2,13-14H2,1H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride has a molecular weight of 490.94 g/mol, XLogP of 4.04, 10 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-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride is sourced from PubChem (CID 69291792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).