2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide

C17H26BrFN4O — CID 111977471

IUPAC2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H26BrFN4O/c1-6-20-16(23(5)11-15(24)22-17(2,3)4)21-10-12-7-8-13(18)9-14(12)19/h7-9H,6,10-11H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyGIYAGNHUSSJWBL-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.90
Rot. Bonds5

About 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide

2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide (PubChem CID 111977471) has the molecular formula C17H26BrFN4O and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
PubChem CID111977471
Molecular FormulaC17H26BrFN4O
Molecular Weight401.32 g/mol
Exact Mass400.13
IUPAC Name2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H26BrFN4O/c1-6-20-16(23(5)11-15(24)22-17(2,3)4)21-10-12-7-8-13(18)9-14(12)19/h7-9H,6,10-11H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyGIYAGNHUSSJWBL-UHFFFAOYSA-N
XLogP2.90
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111501475
N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378837
N-tert-butyl-2-[[N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111378740
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
4-bromo-N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 60956172
2,4-dibromo-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbenzamide
CID 103882161
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378831
3-bromo-N-[2-(tert-butylamino)-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 103706525

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide (CID 111977471) is 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide is CCN/C(=N\Cc1ccc(Br)cc1F)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide?
The InChIKey is GIYAGNHUSSJWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN4O/c1-6-20-16(23(5)11-15(24)22-17(2,3)4)21-10-12-7-8-13(18)9-14(12)19/h7-9H,6,10-11H2,1-5H3,(H,20,21)(H,22,24).
What are the key properties of 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide?
2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide has a molecular weight of 401.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 111977471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).