1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C21H26N4O2 — CID 111913393

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(OC)c(C)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-15-11-16(9-10-19(15)27-3)13-23-21(22-2)24-17-12-20(26)25(14-17)18-7-5-4-6-8-18/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyNAFBESXOMNHQCM-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.47
Rot. Bonds5

About 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111913393) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111913393
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(OC)c(C)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-15-11-16(9-10-19(15)27-3)13-23-21(22-2)24-17-12-20(26)25(14-17)18-7-5-4-6-8-18/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyNAFBESXOMNHQCM-UHFFFAOYSA-N
XLogP2.47
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913528
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111913637
methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111913265
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402
N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912711
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913144
2-methyl-N-[3-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912893
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111913393) is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1ccc(OC)c(C)c1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is NAFBESXOMNHQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-11-16(9-10-19(15)27-3)13-23-21(22-2)24-17-12-20(26)25(14-17)18-7-5-4-6-8-18/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111913393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).