1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

C19H29N3O2 — CID 109470020

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCC1
InChIInChI=1S/C19H29N3O2/c1-3-19(8-4-9-19)14-22-18(20-2)21-13-15-6-7-16-17(12-15)24-11-5-10-23-16/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyFVKDJPATDFCUDP-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.09
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (PubChem CID 109470020) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
PubChem CID109470020
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCC1
InChIInChI=1S/C19H29N3O2/c1-3-19(8-4-9-19)14-22-18(20-2)21-13-15-6-7-16-17(12-15)24-11-5-10-23-16/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyFVKDJPATDFCUDP-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine 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-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
CID 109470214
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003675
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469503
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
CID 110957567
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (CID 109470020) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is CCC1(CN/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The InChIKey is FVKDJPATDFCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-19(8-4-9-19)14-22-18(20-2)21-13-15-6-7-16-17(12-15)24-11-5-10-23-16/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine has a molecular weight of 331.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109470020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).