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

C19H21BrFN3O2 — CID 69288647

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCCC)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H21BrFN3O2/c1-2-9-26-17(15-8-7-14(20)10-16(15)21)19(25)24-11-12-3-5-13(6-4-12)18(22)23/h3-8,10,17H,2,9,11H2,1H3,(H3,22,23)(H,24,25)/t17-/m0/s1
InChIKeyYGEZHKKNLFGTKB-KRWDZBQOSA-N
MW422.30 g/mol
LogP3.66
Rot. Bonds8

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

(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide (PubChem CID 69288647) has the molecular formula C19H21BrFN3O2 and a molecular weight of 422.30 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide
PubChem CID69288647
Molecular FormulaC19H21BrFN3O2
Molecular Weight422.30 g/mol
Exact Mass421.08
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCCC)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H21BrFN3O2/c1-2-9-26-17(15-8-7-14(20)10-16(15)21)19(25)24-11-12-3-5-13(6-4-12)18(22)23/h3-8,10,17H,2,9,11H2,1H3,(H3,22,23)(H,24,25)/t17-/m0/s1
InChIKeyYGEZHKKNLFGTKB-KRWDZBQOSA-N
XLogP3.66
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.66
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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(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
(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-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
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-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(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-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
CID 69289945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide (CID 69288647) is (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCCC)c2ccc(Br)cc2F)cc1.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide?
The InChIKey is YGEZHKKNLFGTKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BrFN3O2/c1-2-9-26-17(15-8-7-14(20)10-16(15)21)19(25)24-11-12-3-5-13(6-4-12)18(22)23/h3-8,10,17H,2,9,11H2,1H3,(H3,22,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide?
(2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide has a molecular weight of 422.30 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-N-[(4-carbamimidoylphenyl)methyl]-2-propoxyacetamide is sourced from PubChem (CID 69288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).