1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine

C22H30N4O3 — CID 111380999

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C22H30N4O3/c1-23-22(24-11-10-16-8-9-20-21(12-16)29-15-28-20)25-14-19(26(2)3)17-6-5-7-18(13-17)27-4/h5-9,12-13,19H,10-11,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyLUTWDYXZHGTTMA-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.43
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111380999) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111380999
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C22H30N4O3/c1-23-22(24-11-10-16-8-9-20-21(12-16)29-15-28-20)25-14-19(26(2)3)17-6-5-7-18(13-17)27-4/h5-9,12-13,19H,10-11,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyLUTWDYXZHGTTMA-UHFFFAOYSA-N
XLogP2.43
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.43
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

N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864232
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473971
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine (CID 111380999) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is LUTWDYXZHGTTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-22(24-11-10-16-8-9-20-21(12-16)29-15-28-20)25-14-19(26(2)3)17-6-5-7-18(13-17)27-4/h5-9,12-13,19H,10-11,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 398.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111380999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).