3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

C20H31N5O2 — CID 111942167

IUPAC3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)NCCC(=O)N(CC)CC
InChIInChI=1S/C20H31N5O2/c1-4-21-20(22-13-11-18(26)24(5-2)6-3)23-15-19(27)25-14-12-16-9-7-8-10-17(16)25/h7-10H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyWQLJZTOJTZGSRE-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.39
Rot. Bonds8

About 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (PubChem CID 111942167) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
PubChem CID111942167
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)NCCC(=O)N(CC)CC
InChIInChI=1S/C20H31N5O2/c1-4-21-20(22-13-11-18(26)24(5-2)6-3)23-15-19(27)25-14-12-16-9-7-8-10-17(16)25/h7-10H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyWQLJZTOJTZGSRE-UHFFFAOYSA-N
XLogP1.39
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941954
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188728
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280905
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665719
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642147
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019095
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971524
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615355
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898685

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (CID 111942167) is 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is CCN/C(=N\CC(=O)N1CCc2ccccc21)NCCC(=O)N(CC)CC.
What is the InChIKey of 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The InChIKey is WQLJZTOJTZGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-4-21-20(22-13-11-18(26)24(5-2)6-3)23-15-19(27)25-14-12-16-9-7-8-10-17(16)25/h7-10H,4-6,11-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide has a molecular weight of 373.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111942167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).