3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride

C18H34ClN3O2 — CID 119544158

IUPAC3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)CC1.Cl
InChIInChI=1S/C18H33N3O2.ClH/c1-18(2,3)12-16(22)21-9-5-6-15(21)17(23)20-10-7-14(8-11-20)13-19-4;/h14-15,19H,5-13H2,1-4H3;1H
InChIKeyZBZWUSQVUQLLHF-UHFFFAOYSA-N
MW359.94 g/mol
LogP2.29
Rot. Bonds4

About 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride

3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119544158) has the molecular formula C18H34ClN3O2 and a molecular weight of 359.94 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119544158
Molecular FormulaC18H34ClN3O2
Molecular Weight359.94 g/mol
Exact Mass359.23
IUPAC Name3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)CC1.Cl
InChIInChI=1S/C18H33N3O2.ClH/c1-18(2,3)12-16(22)21-9-5-6-15(21)17(23)20-10-7-14(8-11-20)13-19-4;/h14-15,19H,5-13H2,1-4H3;1H
InChIKeyZBZWUSQVUQLLHF-UHFFFAOYSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119410683
1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 119538669
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
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
1-[2-[4-(ethylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119644088
(3R)-1-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 95332251
cyclopropyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 169490468
3,3-dimethyl-1-[2-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 63249773
N-(2-aminoethyl)-1-[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 119480372
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119594164
[4-(methylaminomethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119543284

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119544158) is 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCN(C(=O)C2CCCN2C(=O)CC(C)(C)C)CC1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is ZBZWUSQVUQLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.ClH/c1-18(2,3)12-16(22)21-9-5-6-15(21)17(23)20-10-7-14(8-11-20)13-19-4;/h14-15,19H,5-13H2,1-4H3;1H.
What are the key properties of 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride?
3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 359.94 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119544158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).