4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H23N5O — CID 110996403

IUPAC4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N5O/c1-22-20(25-12-14-6-8-15(9-7-14)19(21)26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,13,24H,10-12H2,1H3,(H2,21,26)(H2,22,23,25)
InChIKeyAVZLRMWEKSPFCA-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.17
Rot. Bonds6

About 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 110996403) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID110996403
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N5O/c1-22-20(25-12-14-6-8-15(9-7-14)19(21)26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,13,24H,10-12H2,1H3,(H2,21,26)(H2,22,23,25)
InChIKeyAVZLRMWEKSPFCA-UHFFFAOYSA-N
XLogP2.17
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111972696
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111972695
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 110996065
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110996132
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995407
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110996002
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111890284

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 110996403) is 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is AVZLRMWEKSPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-22-20(25-12-14-6-8-15(9-7-14)19(21)26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,13,24H,10-12H2,1H3,(H2,21,26)(H2,22,23,25).
What are the key properties of 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 349.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 110996403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).