1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C23H38N4O3 — CID 111931338

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H38N4O3/c1-17(2)19(27-8-10-28-11-9-27)15-25-22(24-5)26-16-23(3,4)18-6-7-20-21(14-18)30-13-12-29-20/h6-7,14,17,19H,8-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeySSUSSRVSTSAHET-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.26
Rot. Bonds7

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931338) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931338
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H38N4O3/c1-17(2)19(27-8-10-28-11-9-27)15-25-22(24-5)26-16-23(3,4)18-6-7-20-21(14-18)30-13-12-29-20/h6-7,14,17,19H,8-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeySSUSSRVSTSAHET-UHFFFAOYSA-N
XLogP2.26
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.26
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'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235070
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931484
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974806
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111271190
1-tert-butyl-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110967142
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534709
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931338) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(\NCC(C(C)C)N1CCOCC1)NCC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is SSUSSRVSTSAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-17(2)19(27-8-10-28-11-9-27)15-25-22(24-5)26-16-23(3,4)18-6-7-20-21(14-18)30-13-12-29-20/h6-7,14,17,19H,8-13,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).