2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C26H35N5O2 — CID 111412250

IUPAC2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(c1ccc(C)cc1)N1CCOCC1
InChIInChI=1S/C26H35N5O2/c1-20-5-9-22(10-6-20)24(30-14-16-33-17-15-30)19-29-26(27-2)28-18-21-7-11-23(12-8-21)31-13-3-4-25(31)32/h5-12,24H,3-4,13-19H2,1-2H3,(H2,27,28,29)
InChIKeyQRMIGDXOTUCCQT-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.86
Rot. Bonds7

About 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111412250) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111412250
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(c1ccc(C)cc1)N1CCOCC1
InChIInChI=1S/C26H35N5O2/c1-20-5-9-22(10-6-20)24(30-14-16-33-17-15-30)19-29-26(27-2)28-18-21-7-11-23(12-8-21)31-13-3-4-25(31)32/h5-12,24H,3-4,13-19H2,1-2H3,(H2,27,28,29)
InChIKeyQRMIGDXOTUCCQT-UHFFFAOYSA-N
XLogP2.86
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.86
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-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412249
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111291829
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011469
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835185
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966221
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414125
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111412250) is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(c1ccc(C)cc1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is QRMIGDXOTUCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-20-5-9-22(10-6-20)24(30-14-16-33-17-15-30)19-29-26(27-2)28-18-21-7-11-23(12-8-21)31-13-3-4-25(31)32/h5-12,24H,3-4,13-19H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 449.60 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).