1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C20H31N5O — CID 109469049

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(N3CCNC(=O)C3)cc2)CCC1
InChIInChI=1S/C20H31N5O/c1-3-20(9-4-10-20)15-24-19(21-2)23-13-16-5-7-17(8-6-16)25-12-11-22-18(26)14-25/h5-8H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyBZVKYUBEBQRHIB-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.87
Rot. Bonds6

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 109469049) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID109469049
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(N3CCNC(=O)C3)cc2)CCC1
InChIInChI=1S/C20H31N5O/c1-3-20(9-4-10-20)15-24-19(21-2)23-13-16-5-7-17(8-6-16)25-12-11-22-18(26)14-25/h5-8H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyBZVKYUBEBQRHIB-UHFFFAOYSA-N
XLogP1.87
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 109468697
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256920
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194180
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268306
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863376

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 109469049) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCC1(CN/C(=N\C)NCc2ccc(N3CCNC(=O)C3)cc2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is BZVKYUBEBQRHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-20(9-4-10-20)15-24-19(21-2)23-13-16-5-7-17(8-6-16)25-12-11-22-18(26)14-25/h5-8H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109469049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).