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

C21H34N4O3 — CID 111270889

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(23-11-17-14-25(9-10-26-17)13-16(2)3)24-12-18-15-27-19-7-5-6-8-20(19)28-18/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyBVAAGTMCCRNIRJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.74
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111270889) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111270889
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(23-11-17-14-25(9-10-26-17)13-16(2)3)24-12-18-15-27-19-7-5-6-8-20(19)28-18/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyBVAAGTMCCRNIRJ-UHFFFAOYSA-N
XLogP1.74
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.74
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-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111829922
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369133
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369038
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369988
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
CID 110982307
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369115
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909506
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111797012
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368488
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111562389

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111270889) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is BVAAGTMCCRNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-22-21(23-11-17-14-25(9-10-26-17)13-16(2)3)24-12-18-15-27-19-7-5-6-8-20(19)28-18/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111270889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).