1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H32N6O2 — CID 111414178

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H32N6O2/c1-17(28)26-14-12-25(13-15-26)11-9-23-21(22-2)24-16-18-5-7-19(8-6-18)27-10-3-4-20(27)29/h5-8H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyLCACUWROPIFRDN-UHFFFAOYSA-N
MW400.53 g/mol
LogP0.64
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111414178) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111414178
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H32N6O2/c1-17(28)26-14-12-25(13-15-26)11-9-23-21(22-2)24-16-18-5-7-19(8-6-18)27-10-3-4-20(27)29/h5-8H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyLCACUWROPIFRDN-UHFFFAOYSA-N
XLogP0.64
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413047
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
N-[4-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111413531
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111414112
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412690
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111832364
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413064
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111414178) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is LCACUWROPIFRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-17(28)26-14-12-25(13-15-26)11-9-23-21(22-2)24-16-18-5-7-19(8-6-18)27-10-3-4-20(27)29/h5-8H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 400.53 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111414178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).