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

C20H27N5O2 — CID 111379957

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27N5O2/c1-21-20(24-12-5-4-11-23-19-6-2-3-10-22-19)25-13-9-16-7-8-17-18(14-16)27-15-26-17/h2-3,6-8,10,14H,4-5,9,11-13,15H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyOSJGXKMLAXOZSF-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.41
Rot. Bonds9

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111379957) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111379957
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27N5O2/c1-21-20(24-12-5-4-11-23-19-6-2-3-10-22-19)25-13-9-16-7-8-17-18(14-16)27-15-26-17/h2-3,6-8,10,14H,4-5,9,11-13,15H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyOSJGXKMLAXOZSF-UHFFFAOYSA-N
XLogP2.41
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
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'}

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193848
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
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-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111379611
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111379957) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(\NCCCCNc1ccccn1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is OSJGXKMLAXOZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-21-20(24-12-5-4-11-23-19-6-2-3-10-22-19)25-13-9-16-7-8-17-18(14-16)27-15-26-17/h2-3,6-8,10,14H,4-5,9,11-13,15H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 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-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111379957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).