N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C23H37N5O — CID 111727003

IUPACN-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCCCN1Cc1ccccc1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H37N5O/c1-24-23(28-12-10-22(19-28)26-13-15-29-16-14-26)25-17-21-9-5-6-11-27(21)18-20-7-3-2-4-8-20/h2-4,7-8,21-22H,5-6,9-19H2,1H3,(H,24,25)
InChIKeyDSSIKDHECOOTLN-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.02
Rot. Bonds5

About N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111727003) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111727003
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC NameN-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCCCN1Cc1ccccc1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H37N5O/c1-24-23(28-12-10-22(19-28)26-13-15-29-16-14-26)25-17-21-9-5-6-11-27(21)18-20-7-3-2-4-8-20/h2-4,7-8,21-22H,5-6,9-19H2,1H3,(H,24,25)
InChIKeyDSSIKDHECOOTLN-UHFFFAOYSA-N
XLogP2.02
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.02
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-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728226
N-[(1-benzylpiperidin-2-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736243
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728546
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726608
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727056
ethyl 1-[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157897
N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111127376
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111727003) is N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCC1CCCCN1Cc1ccccc1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is DSSIKDHECOOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-24-23(28-12-10-22(19-28)26-13-15-29-16-14-26)25-17-21-9-5-6-11-27(21)18-20-7-3-2-4-8-20/h2-4,7-8,21-22H,5-6,9-19H2,1H3,(H,24,25).
What are the key properties of N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 399.58 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).