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

C24H33N3O4 — CID 111246333

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N\C)NCc2ccc3c(c2)OCCCO3)cc1OCC
InChIInChI=1S/C24H33N3O4/c1-4-28-20-9-7-18(15-22(20)29-5-2)11-12-26-24(25-3)27-17-19-8-10-21-23(16-19)31-14-6-13-30-21/h7-10,15-16H,4-6,11-14,17H2,1-3H3,(H2,25,26,27)
InChIKeyKQEAYHIORSHMLT-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.55
Rot. Bonds9

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine (PubChem CID 111246333) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
PubChem CID111246333
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N\C)NCc2ccc3c(c2)OCCCO3)cc1OCC
InChIInChI=1S/C24H33N3O4/c1-4-28-20-9-7-18(15-22(20)29-5-2)11-12-26-24(25-3)27-17-19-8-10-21-23(16-19)31-14-6-13-30-21/h7-10,15-16H,4-6,11-14,17H2,1-3H3,(H2,25,26,27)
InChIKeyKQEAYHIORSHMLT-UHFFFAOYSA-N
XLogP3.55
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111843784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277557
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194059
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine (CID 111246333) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine is CCOc1ccc(CCN/C(=N\C)NCc2ccc3c(c2)OCCCO3)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine?
The InChIKey is KQEAYHIORSHMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-28-20-9-7-18(15-22(20)29-5-2)11-12-26-24(25-3)27-17-19-8-10-21-23(16-19)31-14-6-13-30-21/h7-10,15-16H,4-6,11-14,17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine has a molecular weight of 427.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111246333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).