1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine

C19H30N4O3 — CID 111380469

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCN(CCOC)C1CC1
InChIInChI=1S/C19H30N4O3/c1-20-19(22-9-10-23(11-12-24-2)16-4-5-16)21-8-7-15-3-6-17-18(13-15)26-14-25-17/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyZUJVSMXATXNGJN-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.23
Rot. Bonds10

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine (PubChem CID 111380469) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
PubChem CID111380469
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCN(CCOC)C1CC1
InChIInChI=1S/C19H30N4O3/c1-20-19(22-9-10-23(11-12-24-2)16-4-5-16)21-8-7-15-3-6-17-18(13-15)26-14-25-17/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyZUJVSMXATXNGJN-UHFFFAOYSA-N
XLogP1.23
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.23
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-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588606
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613213
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941409
1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111883087
3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111380934
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380933
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine (CID 111380469) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCCN(CCOC)C1CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The InChIKey is ZUJVSMXATXNGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-20-19(22-9-10-23(11-12-24-2)16-4-5-16)21-8-7-15-3-6-17-18(13-15)26-14-25-17/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine has a molecular weight of 362.47 g/mol, XLogP of 1.23, 10 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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).