3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

C17H27FN4O — CID 110979349

IUPAC3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCC(C)C
InChIInChI=1S/C17H27FN4O/c1-12(2)7-8-21-17(19-4)22-10-9-20-16(23)14-6-5-13(3)15(18)11-14/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyNRLZWLQPGPPDJZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.08
Rot. Bonds7

About 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 110979349) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID110979349
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCC(C)C
InChIInChI=1S/C17H27FN4O/c1-12(2)7-8-21-17(19-4)22-10-9-20-16(23)14-6-5-13(3)15(18)11-14/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyNRLZWLQPGPPDJZ-UHFFFAOYSA-N
XLogP2.08
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.08
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,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111692520
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111343396
3-fluoro-N-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111362993
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
3-fluoro-N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111229306
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533
3-fluoro-N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111605092

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (CID 110979349) is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCCC(C)C.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is NRLZWLQPGPPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-12(2)7-8-21-17(19-4)22-10-9-20-16(23)14-6-5-13(3)15(18)11-14/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 322.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 110979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).