1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

C17H24N4O3 — CID 111058352

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESN/C(=N\CC(=O)N1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N4O3/c18-17(19-12-16(22)21-7-2-1-3-8-21)20-13-5-6-14-15(11-13)24-10-4-9-23-14/h5-6,11H,1-4,7-10,12H2,(H3,18,19,20)
InChIKeyMMAYUCPNJSUTLI-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.59
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (PubChem CID 111058352) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
PubChem CID111058352
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESN/C(=N\CC(=O)N1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N4O3/c18-17(19-12-16(22)21-7-2-1-3-8-21)20-13-5-6-14-15(11-13)24-10-4-9-23-14/h5-6,11H,1-4,7-10,12H2,(H3,18,19,20)
InChIKeyMMAYUCPNJSUTLI-UHFFFAOYSA-N
XLogP1.59
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.59
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine
CID 111098093
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (CID 111058352) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is N/C(=N\CC(=O)N1CCCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The InChIKey is MMAYUCPNJSUTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c18-17(19-12-16(22)21-7-2-1-3-8-21)20-13-5-6-14-15(11-13)24-10-4-9-23-14/h5-6,11H,1-4,7-10,12H2,(H3,18,19,20).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine has a molecular weight of 332.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111058352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).