(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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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).