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

C13H19FN4O — CID 110914733

IUPACN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NC)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H19FN4O/c1-9-4-5-10(8-11(9)14)12(19)17-6-7-18-13(15-2)16-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H2,15,16,18)
InChIKeyPMIFGUYOERMERC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.66
Rot. Bonds4

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

N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 110914733) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID110914733
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC NameN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NC)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H19FN4O/c1-9-4-5-10(8-11(9)14)12(19)17-6-7-18-13(15-2)16-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H2,15,16,18)
InChIKeyPMIFGUYOERMERC-UHFFFAOYSA-N
XLogP0.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.66
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

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
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
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-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111692520
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
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111343396
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111192072
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111192071

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide (CID 110914733) is N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide is C/N=C(\NC)NCCNC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is PMIFGUYOERMERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-9-4-5-10(8-11(9)14)12(19)17-6-7-18-13(15-2)16-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H2,15,16,18).
What are the key properties of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 266.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 110914733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).