N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide

C17H27FN4O — CID 111159389

IUPACN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCCCN(C)/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C17H27FN4O/c1-5-6-11-22(4)17(19-3)21-10-9-20-16(23)14-8-7-13(2)15(18)12-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyJQEDYGZLOOYJAF-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.17
Rot. Bonds7

About N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111159389) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111159389
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC NameN-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCCCN(C)/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C17H27FN4O/c1-5-6-11-22(4)17(19-3)21-10-9-20-16(23)14-8-7-13(2)15(18)12-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyJQEDYGZLOOYJAF-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

3-fluoro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111285410
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 111160423
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111692520
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111159389) is N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide is CCCCN(C)/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is JQEDYGZLOOYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-5-6-11-22(4)17(19-3)21-10-9-20-16(23)14-8-7-13(2)15(18)12-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,21)(H,20,23).
What are the key properties of N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 322.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111159389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).