N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C16H22BrFN4O — CID 111928402

IUPACN-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NCCNC(=O)C1CC1
InChIInChI=1S/C16H22BrFN4O/c1-2-19-16(21-6-5-20-15(23)12-3-4-12)22-10-11-7-13(17)9-14(18)8-11/h7-9,12H,2-6,10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyAULMINCSPJVFSS-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.17
Rot. Bonds7

About N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111928402) has the molecular formula C16H22BrFN4O and a molecular weight of 385.28 g/mol. Its IUPAC name is N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111928402
Molecular FormulaC16H22BrFN4O
Molecular Weight385.28 g/mol
Exact Mass384.10
IUPAC NameN-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NCCNC(=O)C1CC1
InChIInChI=1S/C16H22BrFN4O/c1-2-19-16(21-6-5-20-15(23)12-3-4-12)22-10-11-7-13(17)9-14(18)8-11/h7-9,12H,2-6,10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyAULMINCSPJVFSS-UHFFFAOYSA-N
XLogP2.17
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691
N-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926993
N-[2-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927171
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245
N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927499
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
N-[2-[[N-ethyl-N'-[[4-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927195
ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111928069
N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111928402) is N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1cc(F)cc(Br)c1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is AULMINCSPJVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN4O/c1-2-19-16(21-6-5-20-15(23)12-3-4-12)22-10-11-7-13(17)9-14(18)8-11/h7-9,12H,2-6,10H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 385.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111928402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).