1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one

C21H40N2O3 — CID 154671447

IUPAC1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
SMILESCC(C)CN1CCC(C2CCN(C(=O)CCOCCOC(C)C)C2)CC1
InChIInChI=1S/C21H40N2O3/c1-17(2)15-22-9-5-19(6-10-22)20-7-11-23(16-20)21(24)8-12-25-13-14-26-18(3)4/h17-20H,5-16H2,1-4H3
InChIKeyTVMXOEYHPPJLRH-UHFFFAOYSA-N
MW368.56 g/mol
LogP3.03
Rot. Bonds10

About 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one

1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one (PubChem CID 154671447) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
PubChem CID154671447
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
SMILESCC(C)CN1CCC(C2CCN(C(=O)CCOCCOC(C)C)C2)CC1
InChIInChI=1S/C21H40N2O3/c1-17(2)15-22-9-5-19(6-10-22)20-7-11-23(16-20)21(24)8-12-25-13-14-26-18(3)4/h17-20H,5-16H2,1-4H3
InChIKeyTVMXOEYHPPJLRH-UHFFFAOYSA-N
XLogP3.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)-1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 170230954
1-[4-[1-[1-(2-methylpropyl)azetidine-3-carbonyl]piperidin-4-yl]piperidin-1-yl]-2-propan-2-yloxyethanone
CID 164715642
1-[6-(2-methylpropyl)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one;bis(1-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylpyrazol-1-yl)pentan-1-one);1-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-4-propan-2-ylpiperazine;1-[4-[1-(2-methylpropyl)piperidin-4-yl]oxypiperidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one;1-[3-[1-(2-methylpropyl)piperidin-4-yl]oxypyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one;1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
CID 167696757
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
2-(4-fluorophenoxy)-1-[(3R)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]ethanone
CID 25452506
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119484003
1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
CID 156819721
1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 42475268
1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-methylpropoxy)propan-1-one;hydrochloride
CID 119410008
1-[2-[2-[2-[2-[3-oxo-3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 134403550
1-[4-(2-methylpropyl)piperidin-1-yl]-5-propan-2-yloxypentan-1-one
CID 165108720

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one?
The IUPAC name of 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one (CID 154671447) is 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one.
What is the SMILES notation for 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one?
The canonical SMILES for 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one is CC(C)CN1CCC(C2CCN(C(=O)CCOCCOC(C)C)C2)CC1.
What is the InChIKey of 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one?
The InChIKey is TVMXOEYHPPJLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-17(2)15-22-9-5-19(6-10-22)20-7-11-23(16-20)21(24)8-12-25-13-14-26-18(3)4/h17-20H,5-16H2,1-4H3.
What are the key properties of 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one?
1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one has a molecular weight of 368.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one is sourced from PubChem (CID 154671447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).