4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride

C20H36ClN3O3 — CID 119661802

IUPAC4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
SMILESCC1CCC(N2CC(C(=O)N3CCC(OCCCN)CC3)CC2=O)CC1.Cl
InChIInChI=1S/C20H35N3O3.ClH/c1-15-3-5-17(6-4-15)23-14-16(13-19(23)24)20(25)22-10-7-18(8-11-22)26-12-2-9-21;/h15-18H,2-14,21H2,1H3;1H
InChIKeyWOEHOWWHGHJYSY-UHFFFAOYSA-N
MW401.98 g/mol
LogP2.19
Rot. Bonds6

About 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride

4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119661802) has the molecular formula C20H36ClN3O3 and a molecular weight of 401.98 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
PubChem CID119661802
Molecular FormulaC20H36ClN3O3
Molecular Weight401.98 g/mol
Exact Mass401.24
IUPAC Name4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
SMILESCC1CCC(N2CC(C(=O)N3CCC(OCCCN)CC3)CC2=O)CC1.Cl
InChIInChI=1S/C20H35N3O3.ClH/c1-15-3-5-17(6-4-15)23-14-16(13-19(23)24)20(25)22-10-7-18(8-11-22)26-12-2-9-21;/h15-18H,2-14,21H2,1H3;1H
InChIKeyWOEHOWWHGHJYSY-UHFFFAOYSA-N
XLogP2.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119373158
(4S)-4-(azocane-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one
CID 99805761
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 119661649
(3S)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124682709
(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 124596709
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one;dihydrochloride
CID 119662054
4-(3-aminopiperidine-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119377515
(4R)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 124596683
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119635263
[4-(3-aminopropoxy)piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 79732328
1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70714333
(4R)-4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 97112468

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride (CID 119661802) is 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride is CC1CCC(N2CC(C(=O)N3CCC(OCCCN)CC3)CC2=O)CC1.Cl.
What is the InChIKey of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is WOEHOWWHGHJYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.ClH/c1-15-3-5-17(6-4-15)23-14-16(13-19(23)24)20(25)22-10-7-18(8-11-22)26-12-2-9-21;/h15-18H,2-14,21H2,1H3;1H.
What are the key properties of 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride?
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119661802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).