N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C18H28FN5O2 — CID 111385668

IUPACN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28FN5O2/c1-12-6-7-13(10-14(12)19)16(26)21-8-9-22-17(20-5)23-11-15(25)24-18(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyOYSNFZSDPBAEHO-UHFFFAOYSA-N
MW365.45 g/mol
LogP0.94
Rot. Bonds6

About N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111385668) has the molecular formula C18H28FN5O2 and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111385668
Molecular FormulaC18H28FN5O2
Molecular Weight365.45 g/mol
Exact Mass365.22
IUPAC NameN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28FN5O2/c1-12-6-7-13(10-14(12)19)16(26)21-8-9-22-17(20-5)23-11-15(25)24-18(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyOYSNFZSDPBAEHO-UHFFFAOYSA-N
XLogP0.94
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
3-fluoro-N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111605092
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-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
3-fluoro-N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111229306
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111385169
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111692520

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111385668) is N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is OYSNFZSDPBAEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O2/c1-12-6-7-13(10-14(12)19)16(26)21-8-9-22-17(20-5)23-11-15(25)24-18(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)(H,24,25)(H2,20,22,23).
What are the key properties of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 365.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111385668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).