1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C21H34N4O2 — CID 111380407

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H34N4O2/c1-4-22-21(24-13-18-6-5-11-25(14-18)16(2)3)23-10-9-17-7-8-19-20(12-17)27-15-26-19/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyCJOYFBTZHBLNTC-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.63
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111380407) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111380407
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H34N4O2/c1-4-22-21(24-13-18-6-5-11-25(14-18)16(2)3)23-10-9-17-7-8-19-20(12-17)27-15-26-19/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyCJOYFBTZHBLNTC-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine 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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111379400
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111380956
1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369038
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
N-[2-[[N-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927522
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111786485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111380407) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is CJOYFBTZHBLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-22-21(24-13-18-6-5-11-25(14-18)16(2)3)23-10-9-17-7-8-19-20(12-17)27-15-26-19/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111380407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).