N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

C22H34N4O — CID 111734309

IUPACN'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)N1CCC(CC(C)C)C1
InChIInChI=1S/C22H34N4O/c1-17(2)13-18-10-12-26(15-18)22(23-3)24-14-19-7-4-5-8-20(19)16-25-11-6-9-21(25)27/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,23,24)
InChIKeyIXPUUXCHIACQEL-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.25
Rot. Bonds6

About N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111734309) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111734309
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)N1CCC(CC(C)C)C1
InChIInChI=1S/C22H34N4O/c1-17(2)13-18-10-12-26(15-18)22(23-3)24-14-19-7-4-5-8-20(19)16-25-11-6-9-21(25)27/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,23,24)
InChIKeyIXPUUXCHIACQEL-UHFFFAOYSA-N
XLogP3.25
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959548
N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734097
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734168
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489017
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111734309) is N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CN1CCCC1=O)N1CCC(CC(C)C)C1.
What is the InChIKey of N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is IXPUUXCHIACQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-17(2)13-18-10-12-26(15-18)22(23-3)24-14-19-7-4-5-8-20(19)16-25-11-6-9-21(25)27/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,23,24).
What are the key properties of N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 370.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111734309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).