3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide

C23H46N6 — CID 111991093

IUPAC3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCC(N(CC)CC)C1
InChIInChI=1S/C23H46N6/c1-5-24-22(28-16-11-21(19-28)27(6-2)7-3)25-20-23(12-17-26(4)18-13-23)29-14-9-8-10-15-29/h21H,5-20H2,1-4H3,(H,24,25)
InChIKeyQCQLHJOZJQGXBQ-UHFFFAOYSA-N
MW406.66 g/mol
LogP2.32
Rot. Bonds7

About 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide

3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111991093) has the molecular formula C23H46N6 and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111991093
Molecular FormulaC23H46N6
Molecular Weight406.66 g/mol
Exact Mass406.38
IUPAC Name3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCC(N(CC)CC)C1
InChIInChI=1S/C23H46N6/c1-5-24-22(28-16-11-21(19-28)27(6-2)7-3)25-20-23(12-17-26(4)18-13-23)29-14-9-8-10-15-29/h21H,5-20H2,1-4H3,(H,24,25)
InChIKeyQCQLHJOZJQGXBQ-UHFFFAOYSA-N
XLogP2.32
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 52.32
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

4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111493491
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
N-ethyl-3-morpholin-4-yl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156119
2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497791
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156365
N-ethyl-3,5-dimethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119155797
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111497354
2-[[[3-(diethylamino)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039084
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495273
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 111994955
1-ethyl-3-(3-methylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111991542

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 111991093) is 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCC(N(CC)CC)C1.
What is the InChIKey of 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is QCQLHJOZJQGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6/c1-5-24-22(28-16-11-21(19-28)27(6-2)7-3)25-20-23(12-17-26(4)18-13-23)29-14-9-8-10-15-29/h21H,5-20H2,1-4H3,(H,24,25).
What are the key properties of 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?
3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 406.66 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).