N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide

C20H24N4O — CID 110985230

IUPACN-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCc2ccccc21
InChIInChI=1S/C20H24N4O/c1-15-6-5-8-17(14-15)19(25)22-11-12-23-20(21-2)24-13-10-16-7-3-4-9-18(16)24/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyCTLBINYRYPUIKU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.36
Rot. Bonds4

About N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 110985230) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID110985230
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCc2ccccc21
InChIInChI=1S/C20H24N4O/c1-15-6-5-8-17(14-15)19(25)22-11-12-23-20(21-2)24-13-10-16-7-3-4-9-18(16)24/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyCTLBINYRYPUIKU-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.36
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

N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111185654
N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110984363
N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 110984885
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2,3-dihydroindole-1-carboximidamide
CID 110983518
N'-methyl-N-pentyl-2,3-dihydroindole-1-carboximidamide
CID 110984242
4-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide
CID 110983330
methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 110983814
3-methyl-N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 109454180
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide (CID 110985230) is N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide is C/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCc2ccccc21.
What is the InChIKey of N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is CTLBINYRYPUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-6-5-8-17(14-15)19(25)22-11-12-23-20(21-2)24-13-10-16-7-3-4-9-18(16)24/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 336.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 110985230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).