1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C19H31N3O3 — CID 111718012

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C19H31N3O3/c1-5-23-16(14(2)3)9-11-22-19(20-4)21-10-8-15-6-7-17-18(12-15)25-13-24-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyNHPVMWDESQIRFY-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.57
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111718012) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111718012
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C19H31N3O3/c1-5-23-16(14(2)3)9-11-22-19(20-4)21-10-8-15-6-7-17-18(12-15)25-13-24-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyNHPVMWDESQIRFY-UHFFFAOYSA-N
XLogP2.57
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
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]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
methyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111380470
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111718012) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCCc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is NHPVMWDESQIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-23-16(14(2)3)9-11-22-19(20-4)21-10-8-15-6-7-17-18(12-15)25-13-24-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 349.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).