4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride

C20H38Cl2N4O3 — CID 119662054

IUPAC4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride
SMILESCCN1CCCC1CN1CC(C(=O)N2CCC(OCCCN)CC2)CC1=O.Cl.Cl
InChIInChI=1S/C20H36N4O3.2ClH/c1-2-22-9-3-5-17(22)15-24-14-16(13-19(24)25)20(26)23-10-6-18(7-11-23)27-12-4-8-21;;/h16-18H,2-15,21H2,1H3;2*1H
InChIKeyAIIXFEBSWLXMHF-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.52
Rot. Bonds8

About 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride

4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride (PubChem CID 119662054) has the molecular formula C20H38Cl2N4O3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride
PubChem CID119662054
Molecular FormulaC20H38Cl2N4O3
Molecular Weight453.46 g/mol
Exact Mass452.23
IUPAC Name4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride
SMILESCCN1CCCC1CN1CC(C(=O)N2CCC(OCCCN)CC2)CC1=O.Cl.Cl
InChIInChI=1S/C20H36N4O3.2ClH/c1-2-22-9-3-5-17(22)15-24-14-16(13-19(24)25)20(26)23-10-6-18(7-11-23)27-12-4-8-21;;/h16-18H,2-15,21H2,1H3;2*1H
InChIKeyAIIXFEBSWLXMHF-UHFFFAOYSA-N
XLogP1.52
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;dihydrochloride
CID 119560421
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 119661649
N-(2-aminoethyl)-1-[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide;dihydrochloride
CID 119479811
4-(1,4-diazepane-1-carbonyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 119414866
N-(3-aminopropyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119405501
1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168695738
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119661802
N-[(2S)-1-aminopropan-2-yl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120507176
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500643
(2R)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363378
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361052
(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 125120295

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride?
The IUPAC name of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride (CID 119662054) is 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride.
What is the SMILES notation for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride?
The canonical SMILES for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride is CCN1CCCC1CN1CC(C(=O)N2CCC(OCCCN)CC2)CC1=O.Cl.Cl.
What is the InChIKey of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride?
The InChIKey is AIIXFEBSWLXMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.2ClH/c1-2-22-9-3-5-17(22)15-24-14-16(13-19(24)25)20(26)23-10-6-18(7-11-23)27-12-4-8-21;;/h16-18H,2-15,21H2,1H3;2*1H.
What are the key properties of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride?
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride has a molecular weight of 453.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 119662054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).