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

C16H34N4 — CID 111225783

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C16H34N4/c1-6-9-18-16(17-5)19-12-15(13(2)3)20-10-7-14(4)8-11-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyZWGXDDSODNDUCN-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.32
Rot. Bonds6

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

2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine (PubChem CID 111225783) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
PubChem CID111225783
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C16H34N4/c1-6-9-18-16(17-5)19-12-15(13(2)3)20-10-7-14(4)8-11-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyZWGXDDSODNDUCN-UHFFFAOYSA-N
XLogP2.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111868269
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626720
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111055071
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111698503
3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111937427
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613349
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931998
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine (CID 111225783) is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine is CCCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine?
The InChIKey is ZWGXDDSODNDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-6-9-18-16(17-5)19-12-15(13(2)3)20-10-7-14(4)8-11-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine?
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine has a molecular weight of 282.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine is sourced from PubChem (CID 111225783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).