2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine

C18H40N6 — CID 111829506

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H40N6/c1-8-19-18(20-9-10-24(15(2)3)16(4)5)21-13-17-14-22(6)11-12-23(17)7/h15-17H,8-14H2,1-7H3,(H2,19,20,21)
InChIKeyKEXMWDSSSVGFSY-UHFFFAOYSA-N
MW340.56 g/mol
LogP0.91
Rot. Bonds8

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine (PubChem CID 111829506) has the molecular formula C18H40N6 and a molecular weight of 340.56 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
PubChem CID111829506
Molecular FormulaC18H40N6
Molecular Weight340.56 g/mol
Exact Mass340.33
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H40N6/c1-8-19-18(20-9-10-24(15(2)3)16(4)5)21-13-17-14-22(6)11-12-23(17)7/h15-17H,8-14H2,1-7H3,(H2,19,20,21)
InChIKeyKEXMWDSSSVGFSY-UHFFFAOYSA-N
XLogP0.91
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111247458
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111827545
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828520
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111187173
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111829922
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111692459
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine (CID 111829506) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine is CCN/C(=N\CC1CN(C)CCN1C)NCCN(C(C)C)C(C)C.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
The InChIKey is KEXMWDSSSVGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N6/c1-8-19-18(20-9-10-24(15(2)3)16(4)5)21-13-17-14-22(6)11-12-23(17)7/h15-17H,8-14H2,1-7H3,(H2,19,20,21).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine has a molecular weight of 340.56 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine is sourced from PubChem (CID 111829506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).