N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide

C22H30N6O — CID 111742729

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H30N6O/c1-23-22(27-12-10-18(16-27)19-14-25-26(2)15-19)24-13-17-6-8-20(9-7-17)28-11-4-3-5-21(28)29/h6-9,14-15,18H,3-5,10-13,16H2,1-2H3,(H,23,24)
InChIKeyPPWKMEZKGJRCAK-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.50
Rot. Bonds4

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111742729) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111742729
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H30N6O/c1-23-22(27-12-10-18(16-27)19-14-25-26(2)15-19)24-13-17-6-8-20(9-7-17)28-11-4-3-5-21(28)29/h6-9,14-15,18H,3-5,10-13,16H2,1-2H3,(H,23,24)
InChIKeyPPWKMEZKGJRCAK-UHFFFAOYSA-N
XLogP2.50
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740481
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741526
N-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111740580
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111742729) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(N2CCCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is PPWKMEZKGJRCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-23-22(27-12-10-18(16-27)19-14-25-26(2)15-19)24-13-17-6-8-20(9-7-17)28-11-4-3-5-21(28)29/h6-9,14-15,18H,3-5,10-13,16H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 394.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).