1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C18H33N3O2 — CID 119594164

IUPAC1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(N)C1CCCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)C1
InChIInChI=1S/C18H33N3O2/c1-13(19)14-7-5-9-20(12-14)17(23)15-8-6-10-21(15)16(22)11-18(2,3)4/h13-15H,5-12,19H2,1-4H3
InChIKeyFATTYTCRBZZIFF-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.00
Rot. Bonds3

About 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119594164) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119594164
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(N)C1CCCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)C1
InChIInChI=1S/C18H33N3O2/c1-13(19)14-7-5-9-20(12-14)17(23)15-8-6-10-21(15)16(22)11-18(2,3)4/h13-15H,5-12,19H2,1-4H3
InChIKeyFATTYTCRBZZIFF-UHFFFAOYSA-N
XLogP2.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119592957
(3R)-1-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 95332251
1-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119410683
N-(2-aminoethyl)-1-[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 119480372
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120657949
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
CID 125146980
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119596429
3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119544158
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 119594164) is 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(N)C1CCCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)C1.
What is the InChIKey of 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is FATTYTCRBZZIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-13(19)14-7-5-9-20(12-14)17(23)15-8-6-10-21(15)16(22)11-18(2,3)4/h13-15H,5-12,19H2,1-4H3.
What are the key properties of 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 323.48 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119594164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).