1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine

C16H23N3O2 — CID 110988216

IUPAC1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CC1
InChIInChI=1S/C16H23N3O2/c1-2-17-16(19-13-5-6-13)18-11-12-4-7-14-15(10-12)21-9-3-8-20-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,19)
InChIKeyXPYPMCNCKXHSQL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.07
Rot. Bonds4

About 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine

1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine (PubChem CID 110988216) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
PubChem CID110988216
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CC1
InChIInChI=1S/C16H23N3O2/c1-2-17-16(19-13-5-6-13)18-11-12-4-7-14-15(10-12)21-9-3-8-20-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,19)
InChIKeyXPYPMCNCKXHSQL-UHFFFAOYSA-N
XLogP2.07
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.07
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'}

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Related Compounds

1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 111919963
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899230
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948438
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111711214
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The IUPAC name of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine (CID 110988216) is 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The InChIKey is XPYPMCNCKXHSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-17-16(19-13-5-6-13)18-11-12-4-7-14-15(10-12)21-9-3-8-20-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine has a molecular weight of 289.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 110988216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).