1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C23H38N4O3 — CID 111494572

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCOCCC/N=C(\NCCCN1CCC(C)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H38N4O3/c1-19-8-13-27(14-9-19)12-3-10-24-23(25-11-4-15-28-2)26-20-6-7-21-22(18-20)30-17-5-16-29-21/h6-7,18-19H,3-5,8-17H2,1-2H3,(H2,24,25,26)
InChIKeyNCRHFKSKMVINOU-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.36
Rot. Bonds9

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111494572) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111494572
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCOCCC/N=C(\NCCCN1CCC(C)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H38N4O3/c1-19-8-13-27(14-9-19)12-3-10-24-23(25-11-4-15-28-2)26-20-6-7-21-22(18-20)30-17-5-16-29-21/h6-7,18-19H,3-5,8-17H2,1-2H3,(H2,24,25,26)
InChIKeyNCRHFKSKMVINOU-UHFFFAOYSA-N
XLogP3.36
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
CID 111491516
2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111869383
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111872193
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111870666
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111494249
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111871774
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111872307

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111494572) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is COCCC/N=C(\NCCCN1CCC(C)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is NCRHFKSKMVINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-19-8-13-27(14-9-19)12-3-10-24-23(25-11-4-15-28-2)26-20-6-7-21-22(18-20)30-17-5-16-29-21/h6-7,18-19H,3-5,8-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111494572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).