(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide

C17H18FN3O2 — CID 69288846

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O2/c1-23-15(13-4-2-3-5-14(13)18)17(22)21-10-11-6-8-12(9-7-11)16(19)20/h2-9,15H,10H2,1H3,(H3,19,20)(H,21,22)/t15-/m0/s1
InChIKeyROPUKPUVCUMBQZ-HNNXBMFYSA-N
MW315.35 g/mol
LogP2.11
Rot. Bonds6

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide (PubChem CID 69288846) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
PubChem CID69288846
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O2/c1-23-15(13-4-2-3-5-14(13)18)17(22)21-10-11-6-8-12(9-7-11)16(19)20/h2-9,15H,10H2,1H3,(H3,19,20)(H,21,22)/t15-/m0/s1
InChIKeyROPUKPUVCUMBQZ-HNNXBMFYSA-N
XLogP2.11
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
CID 69289945
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide
CID 69288647
(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-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
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-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(4-imidazol-1-ylphenyl)-2-methoxyacetamide
CID 69290464
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide (CID 69288846) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2ccccc2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
The InChIKey is ROPUKPUVCUMBQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-15(13-4-2-3-5-14(13)18)17(22)21-10-11-6-8-12(9-7-11)16(19)20/h2-9,15H,10H2,1H3,(H3,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide has a molecular weight of 315.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide is sourced from PubChem (CID 69288846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).