2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine

C18H31N5 — CID 111827545

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCc1ccccc1
InChIInChI=1S/C18H31N5/c1-4-19-18(20-11-10-16-8-6-5-7-9-16)21-14-17-15-22(2)12-13-23(17)3/h5-9,17H,4,10-15H2,1-3H3,(H2,19,20,21)
InChIKeyFKZQPWXYACNSBJ-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.03
Rot. Bonds6

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine (PubChem CID 111827545) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
PubChem CID111827545
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCc1ccccc1
InChIInChI=1S/C18H31N5/c1-4-19-18(20-11-10-16-8-6-5-7-9-16)21-14-17-15-22(2)12-13-23(17)3/h5-9,17H,4,10-15H2,1-3H3,(H2,19,20,21)
InChIKeyFKZQPWXYACNSBJ-UHFFFAOYSA-N
XLogP1.03
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.03
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828520
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111829506
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111229338
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111829922
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine (CID 111827545) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine is CCN/C(=N\CC1CN(C)CCN1C)NCCc1ccccc1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The InChIKey is FKZQPWXYACNSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-4-19-18(20-11-10-16-8-6-5-7-9-16)21-14-17-15-22(2)12-13-23(17)3/h5-9,17H,4,10-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine has a molecular weight of 317.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).