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

C22H29N5O2 — CID 111277607

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-3-9-20(10-4-17)29-14-12-25-22(23-2)26-15-18-5-7-19(8-6-18)27-13-11-24-21(28)16-27/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyTUNXBJXGFKGHHU-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.68
Rot. Bonds7

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111277607) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111277607
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-3-9-20(10-4-17)29-14-12-25-22(23-2)26-15-18-5-7-19(8-6-18)27-13-11-24-21(28)16-27/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyTUNXBJXGFKGHHU-UHFFFAOYSA-N
XLogP1.68
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.68
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111396942
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111589237
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194180
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111653068
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863376
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111680683

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111277607) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is TUNXBJXGFKGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-3-9-20(10-4-17)29-14-12-25-22(23-2)26-15-18-5-7-19(8-6-18)27-13-11-24-21(28)16-27/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).