1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

C19H38N4O3S — CID 111797036

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCCN1CCCCC1C
InChIInChI=1S/C19H38N4O3S/c1-4-20-18(21-11-7-13-23-12-6-5-8-17(23)2)22-16-19(27(3,24)25)9-14-26-15-10-19/h17H,4-16H2,1-3H3,(H2,20,21,22)
InChIKeySCOZXBTZJDZSFW-UHFFFAOYSA-N
MW402.61 g/mol
LogP1.40
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (PubChem CID 111797036) has the molecular formula C19H38N4O3S and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
PubChem CID111797036
Molecular FormulaC19H38N4O3S
Molecular Weight402.61 g/mol
Exact Mass402.27
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCCN1CCCCC1C
InChIInChI=1S/C19H38N4O3S/c1-4-20-18(21-11-7-13-23-12-6-5-8-17(23)2)22-16-19(27(3,24)25)9-14-26-15-10-19/h17H,4-16H2,1-3H3,(H2,20,21,22)
InChIKeySCOZXBTZJDZSFW-UHFFFAOYSA-N
XLogP1.40
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 51.40
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'}

Analyze 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]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-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111965789
1-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570946
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111786203
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839194
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111314112
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111370313
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111790271
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370557

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (CID 111797036) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The InChIKey is SCOZXBTZJDZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3S/c1-4-20-18(21-11-7-13-23-12-6-5-8-17(23)2)22-16-19(27(3,24)25)9-14-26-15-10-19/h17H,4-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine has a molecular weight of 402.61 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111797036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).