1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C19H33N5 — CID 111053387

IUPAC1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN1CCN(Cc2ccc(C/N=C(\N)N(CC)CC)cc2)CC1
InChIInChI=1S/C19H33N5/c1-4-22-11-13-23(14-12-22)16-18-9-7-17(8-10-18)15-21-19(20)24(5-2)6-3/h7-10H,4-6,11-16H2,1-3H3,(H2,20,21)
InChIKeyQZKONRDOHKUSJQ-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.98
Rot. Bonds7

About 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111053387) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111053387
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN1CCN(Cc2ccc(C/N=C(\N)N(CC)CC)cc2)CC1
InChIInChI=1S/C19H33N5/c1-4-22-11-13-23(14-12-22)16-18-9-7-17(8-10-18)15-21-19(20)24(5-2)6-3/h7-10H,4-6,11-16H2,1-3H3,(H2,20,21)
InChIKeyQZKONRDOHKUSJQ-UHFFFAOYSA-N
XLogP1.98
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111805403
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
1,1-diethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047114
1,1-diethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079756
N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 782564
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111065817
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111053387) is 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCN1CCN(Cc2ccc(C/N=C(\N)N(CC)CC)cc2)CC1.
What is the InChIKey of 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is QZKONRDOHKUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-4-22-11-13-23(14-12-22)16-18-9-7-17(8-10-18)15-21-19(20)24(5-2)6-3/h7-10H,4-6,11-16H2,1-3H3,(H2,20,21).
What are the key properties of 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 331.51 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111053387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).