3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H33FIN5O2 — CID 111313953

IUPAC3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H32FN5O2.HI/c1-15-5-6-16(13-17(15)21)18(27)23-7-8-24-19(22-4)25-14-20(2,3)26-9-11-28-12-10-26;/h5-6,13H,7-12,14H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyLJWXTCDZURUYGK-UHFFFAOYSA-N
MW521.42 g/mol
LogP1.76
Rot. Bonds7

About 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111313953) has the molecular formula C20H33FIN5O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111313953
Molecular FormulaC20H33FIN5O2
Molecular Weight521.42 g/mol
Exact Mass521.17
IUPAC Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H32FN5O2.HI/c1-15-5-6-16(13-17(15)21)18(27)23-7-8-24-19(22-4)25-14-20(2,3)26-9-11-28-12-10-26;/h5-6,13H,7-12,14H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyLJWXTCDZURUYGK-UHFFFAOYSA-N
XLogP1.76
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111314720
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-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111965687
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111784291
N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111658389
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111314282
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314521
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111313953) is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is LJWXTCDZURUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O2.HI/c1-15-5-6-16(13-17(15)21)18(27)23-7-8-24-19(22-4)25-14-20(2,3)26-9-11-28-12-10-26;/h5-6,13H,7-12,14H2,1-4H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).