1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C20H26N4O3 — CID 111379611

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N4O3/c1-21-20(22-10-3-5-13-24-12-4-2-6-19(24)25)23-11-9-16-7-8-17-18(14-16)27-15-26-17/h2,4,6-8,12,14H,3,5,9-11,13,15H2,1H3,(H2,21,22,23)
InChIKeyDSSMHFXDTXFLAP-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.76
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111379611) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111379611
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N4O3/c1-21-20(22-10-3-5-13-24-12-4-2-6-19(24)25)23-11-9-16-7-8-17-18(14-16)27-15-26-17/h2,4,6-8,12,14H,3,5,9-11,13,15H2,1H3,(H2,21,22,23)
InChIKeyDSSMHFXDTXFLAP-UHFFFAOYSA-N
XLogP1.76
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670418
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111831627
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-benzylsulfonylpropyl)-2-methylguanidine
CID 111381105
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111379957
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111379611) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is DSSMHFXDTXFLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-21-20(22-10-3-5-13-24-12-4-2-6-19(24)25)23-11-9-16-7-8-17-18(14-16)27-15-26-17/h2,4,6-8,12,14H,3,5,9-11,13,15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 370.45 g/mol, XLogP of 1.76, 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]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111379611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).