N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C20H29FN4O — CID 109442463

IUPACN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CC2CCCCC2C1
InChIInChI=1S/C20H29FN4O/c1-14-7-8-15(11-18(14)21)19(26)23-9-10-24-20(22-2)25-12-16-5-3-4-6-17(16)13-25/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyOQDSLYYCGFWUSY-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.56
Rot. Bonds4

About N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 109442463) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID109442463
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC NameN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CC2CCCCC2C1
InChIInChI=1S/C20H29FN4O/c1-14-7-8-15(11-18(14)21)19(26)23-9-10-24-20(22-2)25-12-16-5-3-4-6-17(16)13-25/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyOQDSLYYCGFWUSY-UHFFFAOYSA-N
XLogP2.56
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.56
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'}

Analyze N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109426327
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111398263
3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
CID 111290371
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 109443572
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111619486

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 109442463) is N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is C/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is OQDSLYYCGFWUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-14-7-8-15(11-18(14)21)19(26)23-9-10-24-20(22-2)25-12-16-5-3-4-6-17(16)13-25/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 360.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 109442463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).