2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine

C20H34N4O — CID 111005041

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCOc1ccccc1
InChIInChI=1S/C20H34N4O/c1-18-10-15-24(16-11-18)14-7-6-12-22-20(21-2)23-13-17-25-19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,21,22,23)
InChIKeyFVXLTTPLYARAKG-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.74
Rot. Bonds9

About 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111005041) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111005041
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCCCN1CCC(C)CC1)NCCOc1ccccc1
InChIInChI=1S/C20H34N4O/c1-18-10-15-24(16-11-18)14-7-6-12-22-20(21-2)23-13-17-25-19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,21,22,23)
InChIKeyFVXLTTPLYARAKG-UHFFFAOYSA-N
XLogP2.74
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839632
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111387193
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine (CID 111005041) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCCCN1CCC(C)CC1)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is FVXLTTPLYARAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-18-10-15-24(16-11-18)14-7-6-12-22-20(21-2)23-13-17-25-19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).