N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C21H41N5O — CID 111725873

IUPACN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H41N5O/c1-17-12-18(2)14-26(13-17)21(3,4)16-23-20(22-5)25-7-6-19(15-25)24-8-10-27-11-9-24/h17-19H,6-16H2,1-5H3,(H,22,23)
InChIKeySWBWQPZUKRZPSY-UHFFFAOYSA-N
MW379.59 g/mol
LogP1.72
Rot. Bonds4

About N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111725873) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111725873
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC NameN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H41N5O/c1-17-12-18(2)14-26(13-17)21(3,4)16-23-20(22-5)25-7-6-19(15-25)24-8-10-27-11-9-24/h17-19H,6-16H2,1-5H3,(H,22,23)
InChIKeySWBWQPZUKRZPSY-UHFFFAOYSA-N
XLogP1.72
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111725873) is N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is SWBWQPZUKRZPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-17-12-18(2)14-26(13-17)21(3,4)16-23-20(22-5)25-7-6-19(15-25)24-8-10-27-11-9-24/h17-19H,6-16H2,1-5H3,(H,22,23).
What are the key properties of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 379.59 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).