N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C18H32ClN3O2 — CID 126817372

IUPACN-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C=CC(=O)N1CCCC(CNC(=O)C2CCCN2)C1.Cl
InChIInChI=1S/C18H31N3O2.ClH/c1-18(2,3)9-8-16(22)21-11-5-6-14(13-21)12-20-17(23)15-7-4-10-19-15;/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,20,23);1H
InChIKeyLJOHCKMCFMQROK-UHFFFAOYSA-N
MW357.93 g/mol
LogP2.12
Rot. Bonds4

About N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 126817372) has the molecular formula C18H32ClN3O2 and a molecular weight of 357.93 g/mol. Its IUPAC name is N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID126817372
Molecular FormulaC18H32ClN3O2
Molecular Weight357.93 g/mol
Exact Mass357.22
IUPAC NameN-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C=CC(=O)N1CCCC(CNC(=O)C2CCCN2)C1.Cl
InChIInChI=1S/C18H31N3O2.ClH/c1-18(2,3)9-8-16(22)21-11-5-6-14(13-21)12-20-17(23)15-7-4-10-19-15;/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,20,23);1H
InChIKeyLJOHCKMCFMQROK-UHFFFAOYSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556934
(2R)-N-[[(3R)-1-butanoylpiperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124574195
(2S)-N-[[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124700133
(2S)-N-[[(3R)-1-[(2S)-2-cyclopropylpropanoyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124692085
(2R)-N-[[(3R)-1-(2-cyclopentylidenepropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649268
(2S)-N-[[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124698807
(2S)-N-[[(3S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124864363
(2S)-N-[[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649814
N-[[1-(2-methylpropyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556890
N-[[1-[(2-methylcyclopropyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120843147
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 54927244

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 126817372) is N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)C=CC(=O)N1CCCC(CNC(=O)C2CCCN2)C1.Cl.
What is the InChIKey of N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LJOHCKMCFMQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.ClH/c1-18(2,3)9-8-16(22)21-11-5-6-14(13-21)12-20-17(23)15-7-4-10-19-15;/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,20,23);1H.
What are the key properties of N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,4-dimethylpent-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 126817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).