(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide

C25H26FN3O3 — CID 69289996

IUPAC(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2ccc(OC)cc2F)c(-c2ccccc2)c1
InChIInChI=1S/C25H26FN3O3/c1-3-32-23(20-12-11-19(31-2)14-22(20)26)25(30)29-15-18-10-9-17(24(27)28)13-21(18)16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3,(H3,27,28)(H,29,30)/t23-/m0/s1
InChIKeyJJSYFRFOOATKJH-QHCPKHFHSA-N
MW435.50 g/mol
LogP4.18
Rot. Bonds9

About (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide

(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide (PubChem CID 69289996) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
PubChem CID69289996
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2ccc(OC)cc2F)c(-c2ccccc2)c1
InChIInChI=1S/C25H26FN3O3/c1-3-32-23(20-12-11-19(31-2)14-22(20)26)25(30)29-15-18-10-9-17(24(27)28)13-21(18)16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3,(H3,27,28)(H,29,30)/t23-/m0/s1
InChIKeyJJSYFRFOOATKJH-QHCPKHFHSA-N
XLogP4.18
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.18
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

benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
CID 69288757
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
CID 69288893
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
CID 10024969
(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide
CID 69288647
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 11227239
(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-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide (CID 69289996) is (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2ccc(OC)cc2F)c(-c2ccccc2)c1.
What is the InChIKey of (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is JJSYFRFOOATKJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-3-32-23(20-12-11-19(31-2)14-22(20)26)25(30)29-15-18-10-9-17(24(27)28)13-21(18)16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3,(H3,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide?
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 435.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 69289996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).