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

C20H26N6O — CID 111194180

IUPAC2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H26N6O/c1-21-20(24-11-9-17-4-2-3-10-22-17)25-14-16-5-7-18(8-6-16)26-13-12-23-19(27)15-26/h2-8,10H,9,11-15H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyOFWBWSXBHSMRJV-UHFFFAOYSA-N
MW366.47 g/mol
LogP0.93
Rot. Bonds6

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

2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194180) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111194180
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H26N6O/c1-21-20(24-11-9-17-4-2-3-10-22-17)25-14-16-5-7-18(8-6-16)26-13-12-23-19(27)15-26/h2-8,10H,9,11-15H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyOFWBWSXBHSMRJV-UHFFFAOYSA-N
XLogP0.93
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863376
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110996742
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111589237
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191607

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111194180) is 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is OFWBWSXBHSMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-21-20(24-11-9-17-4-2-3-10-22-17)25-14-16-5-7-18(8-6-16)26-13-12-23-19(27)15-26/h2-8,10H,9,11-15H2,1H3,(H,23,27)(H2,21,24,25).
What are the key properties of 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 366.47 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).