2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C20H40N4O2 — CID 111408449

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCCOCC1CCCO1
InChIInChI=1S/C20H40N4O2/c1-18-8-13-24(14-9-18)12-4-3-10-22-20(21-2)23-11-6-15-25-17-19-7-5-16-26-19/h18-19H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyVGGGNADPBUQXMC-UHFFFAOYSA-N
MW368.57 g/mol
LogP2.25
Rot. Bonds11

About 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408449) has the molecular formula C20H40N4O2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408449
Molecular FormulaC20H40N4O2
Molecular Weight368.57 g/mol
Exact Mass368.32
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCCOCC1CCCO1
InChIInChI=1S/C20H40N4O2/c1-18-8-13-24(14-9-18)12-4-3-10-22-20(21-2)23-11-6-15-25-17-19-7-5-16-26-19/h18-19H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyVGGGNADPBUQXMC-UHFFFAOYSA-N
XLogP2.25
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407733
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408449) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(/NCCCCN1CCC(C)CC1)NCCCOCC1CCCO1.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is VGGGNADPBUQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2/c1-18-8-13-24(14-9-18)12-4-3-10-22-20(21-2)23-11-6-15-25-17-19-7-5-16-26-19/h18-19H,3-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 368.57 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).