(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide

C24H23F2N3O3 — CID 69288877

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(Oc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H23F2N3O3/c1-2-31-22(24(30)29-14-15-8-10-16(11-9-15)23(27)28)21-19(25)12-18(13-20(21)26)32-17-6-4-3-5-7-17/h3-13,22H,2,14H2,1H3,(H3,27,28)(H,29,30)/t22-/m0/s1
InChIKeyMLAVZYOGIVHMJA-QFIPXVFZSA-N
MW439.46 g/mol
LogP4.44
Rot. Bonds9

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide (PubChem CID 69288877) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
PubChem CID69288877
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(Oc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H23F2N3O3/c1-2-31-22(24(30)29-14-15-8-10-16(11-9-15)23(27)28)21-19(25)12-18(13-20(21)26)32-17-6-4-3-5-7-17/h3-13,22H,2,14H2,1H3,(H3,27,28)(H,29,30)/t22-/m0/s1
InChIKeyMLAVZYOGIVHMJA-QFIPXVFZSA-N
XLogP4.44
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
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

(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-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69291792
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
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-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(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-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
CID 162568060
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(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-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide (CID 69288877) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(Oc3ccccc3)cc2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide?
The InChIKey is MLAVZYOGIVHMJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-2-31-22(24(30)29-14-15-8-10-16(11-9-15)23(27)28)21-19(25)12-18(13-20(21)26)32-17-6-4-3-5-7-17/h3-13,22H,2,14H2,1H3,(H3,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide has a molecular weight of 439.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide is sourced from PubChem (CID 69288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).