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

C23H31N5O2 — CID 111589237

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C23H31N5O2/c1-17-4-5-18(14-21(17)30-3)10-11-26-23(24-2)27-15-19-6-8-20(9-7-19)28-13-12-25-22(29)16-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyLWENWKYFLSTGRY-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.85
Rot. Bonds7

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

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111589237) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111589237
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C23H31N5O2/c1-17-4-5-18(14-21(17)30-3)10-11-26-23(24-2)27-15-19-6-8-20(9-7-19)28-13-12-25-22(29)16-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyLWENWKYFLSTGRY-UHFFFAOYSA-N
XLogP1.85
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.85
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-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863376
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111280538
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110996742
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111589237) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCc1ccc(C)c(OC)c1)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is LWENWKYFLSTGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17-4-5-18(14-21(17)30-3)10-11-26-23(24-2)27-15-19-6-8-20(9-7-19)28-13-12-25-22(29)16-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111589237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).