1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H34N4O3 — CID 111313770

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)(C)c1ccc2c(c1)OCO2)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H34N4O3/c1-20(2,16-6-7-17-18(12-16)28-15-27-17)13-23-19(22-5)24-14-21(3,4)25-8-10-26-11-9-25/h6-7,12H,8-11,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHRWSAOOFFIGXGU-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111313770) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111313770
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)(C)c1ccc2c(c1)OCO2)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H34N4O3/c1-20(2,16-6-7-17-18(12-16)28-15-27-17)13-23-19(22-5)24-14-21(3,4)25-8-10-26-11-9-25/h6-7,12H,8-11,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHRWSAOOFFIGXGU-UHFFFAOYSA-N
XLogP1.97
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)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-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931338
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934178
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314058
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249538
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974806
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 94039006
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111313770) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCC(C)(C)c1ccc2c(c1)OCO2)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is HRWSAOOFFIGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-20(2,16-6-7-17-18(12-16)28-15-27-17)13-23-19(22-5)24-14-21(3,4)25-8-10-26-11-9-25/h6-7,12H,8-11,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 390.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111313770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).