1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C22H46N4O — CID 111715131

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H46N4O/c1-6-23-22(25-15-21(9-12-27)13-18(2)3)24-10-7-8-11-26-16-19(4)14-20(5)17-26/h18-21,27H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeySWLWPPGWQDPSON-UHFFFAOYSA-N
MW382.64 g/mol
LogP3.34
Rot. Bonds12

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111715131) has the molecular formula C22H46N4O and a molecular weight of 382.64 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111715131
Molecular FormulaC22H46N4O
Molecular Weight382.64 g/mol
Exact Mass382.37
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H46N4O/c1-6-23-22(25-15-21(9-12-27)13-18(2)3)24-10-7-8-11-26-16-19(4)14-20(5)17-26/h18-21,27H,6-17H2,1-5H3,(H2,23,24,25)
InChIKeySWLWPPGWQDPSON-UHFFFAOYSA-N
XLogP3.34
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111714873
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111715628
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021067
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111715545
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714935
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111714455

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111715131) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is SWLWPPGWQDPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O/c1-6-23-22(25-15-21(9-12-27)13-18(2)3)24-10-7-8-11-26-16-19(4)14-20(5)17-26/h18-21,27H,6-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 382.64 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111715131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).