2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C20H33N5O — CID 111912640

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H33N5O/c1-16(2)24(4)13-9-8-12-22-20(21-3)23-17-14-19(26)25(15-17)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyLWYMVWCXYGTRGE-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.08
Rot. Bonds8

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111912640) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111912640
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H33N5O/c1-16(2)24(4)13-9-8-12-22-20(21-3)23-17-14-19(26)25(15-17)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyLWYMVWCXYGTRGE-UHFFFAOYSA-N
XLogP2.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913287
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913660
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913510
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111923252
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111912661
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394946
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111912640) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCCCN(C)C(C)C)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is LWYMVWCXYGTRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-16(2)24(4)13-9-8-12-22-20(21-3)23-17-14-19(26)25(15-17)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111912640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).