2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

C22H29N3O3 — CID 109417784

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-3-23-21(25-16-22(2,26)18-8-5-4-6-9-18)24-15-17-10-11-19-20(14-17)28-13-7-12-27-19/h4-6,8-11,14,26H,3,7,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySQNAOJWRMICOER-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.81
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109417784) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109417784
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-3-23-21(25-16-22(2,26)18-8-5-4-6-9-18)24-15-17-10-11-19-20(14-17)28-13-7-12-27-19/h4-6,8-11,14,26H,3,7,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySQNAOJWRMICOER-UHFFFAOYSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672609
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654432
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-propan-2-ylguanidine;hydroiodide
CID 111126046
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418456
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (CID 109417784) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is SQNAOJWRMICOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-23-21(25-16-22(2,26)18-8-5-4-6-9-18)24-15-17-10-11-19-20(14-17)28-13-7-12-27-19/h4-6,8-11,14,26H,3,7,12-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 383.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).