2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide

C14H21FN4O — CID 111150888

IUPAC2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
SMILESCCCCN/C(=N\C)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H21FN4O/c1-3-4-8-17-14(16-2)18-10-13(20)19-12-7-5-6-11(15)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyKCNOKHNWUOQLTM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.73
Rot. Bonds6

About 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide

2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111150888) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
PubChem CID111150888
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
SMILESCCCCN/C(=N\C)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H21FN4O/c1-3-4-8-17-14(16-2)18-10-13(20)19-12-7-5-6-11(15)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyKCNOKHNWUOQLTM-UHFFFAOYSA-N
XLogP1.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.73
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

2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111416777
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110981152
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111956737
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111194463
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111854104

Frequently Asked Questions

What is the IUPAC name of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide (CID 111150888) is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide is CCCCN/C(=N\C)NCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is KCNOKHNWUOQLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-3-4-8-17-14(16-2)18-10-13(20)19-12-7-5-6-11(15)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide?
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111150888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).