2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C21H33N5O — CID 111019095

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCc3ccccc32)NCC)CC1
InChIInChI=1S/C21H33N5O/c1-3-12-25-13-10-18(11-14-25)24-21(22-4-2)23-16-20(27)26-15-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyXZFVFVWEVNRMTN-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019095) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019095
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCc3ccccc32)NCC)CC1
InChIInChI=1S/C21H33N5O/c1-3-12-25-13-10-18(11-14-25)24-21(22-4-2)23-16-20(27)26-15-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyXZFVFVWEVNRMTN-UHFFFAOYSA-N
XLogP2.01
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.01
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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019118
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188728
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979318
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018122
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017367
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
N-cyclopropyl-2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]acetamide
CID 110984904
3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942167
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110983760
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111019095) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC(=O)N2CCc3ccccc32)NCC)CC1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is XZFVFVWEVNRMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-12-25-13-10-18(11-14-25)24-21(22-4-2)23-16-20(27)26-15-9-17-7-5-6-8-19(17)26/h5-8,18H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).