N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C24H36N6O — CID 111743091

IUPACN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6O/c1-25-24(30-14-11-19(18-30)20-15-27-28(2)17-20)26-16-22(29-12-7-4-8-13-29)21-9-5-6-10-23(21)31-3/h5-6,9-10,15,17,19,22H,4,7-8,11-14,16,18H2,1-3H3,(H,25,26)
InChIKeyADKDMTLWOPRFLB-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.02
Rot. Bonds6

About N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743091) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743091
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC NameN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6O/c1-25-24(30-14-11-19(18-30)20-15-27-28(2)17-20)26-16-22(29-12-7-4-8-13-29)21-9-5-6-10-23(21)31-3/h5-6,9-10,15,17,19,22H,4,7-8,11-14,16,18H2,1-3H3,(H,25,26)
InChIKeyADKDMTLWOPRFLB-UHFFFAOYSA-N
XLogP3.02
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740527
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994312
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742300
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741096
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741064
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722963
N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742044
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743091) is N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is ADKDMTLWOPRFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-25-24(30-14-11-19(18-30)20-15-27-28(2)17-20)26-16-22(29-12-7-4-8-13-29)21-9-5-6-10-23(21)31-3/h5-6,9-10,15,17,19,22H,4,7-8,11-14,16,18H2,1-3H3,(H,25,26).
What are the key properties of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 424.59 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).