2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

C16H23N3O2 — CID 111816702

IUPAC2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCC1CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23N3O2/c17-16(18-8-1-3-12-4-5-12)19-13-6-7-14-15(11-13)21-10-2-9-20-14/h6-7,11-12H,1-5,8-10H2,(H3,17,18,19)
InChIKeyKPCRJNRXAZXDMG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.76
Rot. Bonds5

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

2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 111816702) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID111816702
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCC1CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23N3O2/c17-16(18-8-1-3-12-4-5-12)19-13-6-7-14-15(11-13)21-10-2-9-20-14/h6-7,11-12H,1-5,8-10H2,(H3,17,18,19)
InChIKeyKPCRJNRXAZXDMG-UHFFFAOYSA-N
XLogP2.76
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094927
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820916

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 111816702) is 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is N/C(=N\CCCC1CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is KPCRJNRXAZXDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-16(18-8-1-3-12-4-5-12)19-13-6-7-14-15(11-13)21-10-2-9-20-14/h6-7,11-12H,1-5,8-10H2,(H3,17,18,19).
What are the key properties of 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 289.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 111816702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).