N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide

C22H36N6O — CID 111727211

IUPACN-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H36N6O/c1-2-23-22(28-11-7-20(18-28)26-12-14-29-15-13-26)25-17-19-6-8-24-21(16-19)27-9-4-3-5-10-27/h6,8,16,20H,2-5,7,9-15,17-18H2,1H3,(H,23,25)
InChIKeySEUCYJCVXWZMFE-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.94
Rot. Bonds5

About N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111727211) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111727211
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC NameN-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H36N6O/c1-2-23-22(28-11-7-20(18-28)26-12-14-29-15-13-26)25-17-19-6-8-24-21(16-19)27-9-4-3-5-10-27/h6,8,16,20H,2-5,7,9-15,17-18H2,1H3,(H,23,25)
InChIKeySEUCYJCVXWZMFE-UHFFFAOYSA-N
XLogP1.94
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.94
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'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727713
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727371
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide (CID 111727211) is N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is SEUCYJCVXWZMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-2-23-22(28-11-7-20(18-28)26-12-14-29-15-13-26)25-17-19-6-8-24-21(16-19)27-9-4-3-5-10-27/h6,8,16,20H,2-5,7,9-15,17-18H2,1H3,(H,23,25).
What are the key properties of N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 400.57 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111727211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).