2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine

C13H27N5 — CID 110981207

IUPAC2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C13H27N5/c1-5-6-15-13(14-3)16-11-12(2)18-9-7-17(4)8-10-18/h5,12H,1,6-11H2,2-4H3,(H2,14,15,16)
InChIKeyAAVAYENTARYDLP-UHFFFAOYSA-N
MW253.39 g/mol
LogP-0.03
Rot. Bonds5

About 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine

2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine (PubChem CID 110981207) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine
PubChem CID110981207
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C13H27N5/c1-5-6-15-13(14-3)16-11-12(2)18-9-7-17(4)8-10-18/h5,12H,1,6-11H2,2-4H3,(H2,14,15,16)
InChIKeyAAVAYENTARYDLP-UHFFFAOYSA-N
XLogP-0.03
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Di(propan-2-yl)-1,1-bis(prop-2-enyl)guanidine
CID 11528677
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376448
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376940
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
1-Ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine
CID 112031049
2-(4-Methylpiperazin-1-yl)-1,4-dihydropyrimidine
CID 54066096
1-(1-But-2-enyl-4-methyl-4,5-dihydroimidazol-2-yl)piperazine
CID 90847682
1-(4-Methyl-1-pent-2-enyl-4,5-dihydroimidazol-2-yl)piperazine
CID 90905574
1-[4-Methyl-1-(3-methylbut-2-enyl)-4,5-dihydroimidazol-2-yl]piperazine
CID 91388993
N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide
CID 118973028
N'-prop-2-enylpiperazine-1-carboximidamide
CID 123817252

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine (CID 110981207) is 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCC(C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine?
The InChIKey is AAVAYENTARYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c1-5-6-15-13(14-3)16-11-12(2)18-9-7-17(4)8-10-18/h5,12H,1,6-11H2,2-4H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine?
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine has a molecular weight of 253.39 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110981207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).