(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride

C25H34Cl2F2N4O3 — CID 69292703

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCN3CCCCC3)c2F)cc1
InChIInChI=1S/C25H32F2N4O3.2ClH/c1-2-33-23(25(32)30-16-17-6-8-18(9-7-17)24(28)29)21-19(26)10-11-20(22(21)27)34-15-14-31-12-4-3-5-13-31;;/h6-11,23H,2-5,12-16H2,1H3,(H3,28,29)(H,30,32);2*1H/t23-;;/m0../s1
InChIKeyYYCZXZJWRZPTAA-IFUPQEAVSA-N
MW547.47 g/mol
LogP4.35
Rot. Bonds11

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride (PubChem CID 69292703) has the molecular formula C25H34Cl2F2N4O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride
PubChem CID69292703
Molecular FormulaC25H34Cl2F2N4O3
Molecular Weight547.47 g/mol
Exact Mass546.20
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCN3CCCCC3)c2F)cc1
InChIInChI=1S/C25H32F2N4O3.2ClH/c1-2-33-23(25(32)30-16-17-6-8-18(9-7-17)24(28)29)21-19(26)10-11-20(22(21)27)34-15-14-31-12-4-3-5-13-31;;/h6-11,23H,2-5,12-16H2,1H3,(H3,28,29)(H,30,32);2*1H/t23-;;/m0../s1
InChIKeyYYCZXZJWRZPTAA-IFUPQEAVSA-N
XLogP4.35
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.35
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-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(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-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride (CID 69292703) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCN3CCCCC3)c2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride?
The InChIKey is YYCZXZJWRZPTAA-IFUPQEAVSA-N. The full InChI is InChI=1S/C25H32F2N4O3.2ClH/c1-2-33-23(25(32)30-16-17-6-8-18(9-7-17)24(28)29)21-19(26)10-11-20(22(21)27)34-15-14-31-12-4-3-5-13-31;;/h6-11,23H,2-5,12-16H2,1H3,(H3,28,29)(H,30,32);2*1H/t23-;;/m0../s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride has a molecular weight of 547.47 g/mol, XLogP of 4.35, 11 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-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride is sourced from PubChem (CID 69292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).