3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride

C19H27ClN2O2 — CID 110179731

IUPAC3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
SMILESCC(C)=CC(=O)Nc1cccc(C(=O)CC[NH+]2CCCCC2)c1.[Cl-]
InChIInChI=1S/C19H26N2O2.ClH/c1-15(2)13-19(23)20-17-8-6-7-16(14-17)18(22)9-12-21-10-4-3-5-11-21;/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,20,23);1H
InChIKeyLPBDOHZHFKYELA-UHFFFAOYSA-N
MW350.89 g/mol
LogP-0.76
Rot. Bonds6

About 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride

3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride (PubChem CID 110179731) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride.

Molecular Properties

Compound Name3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
PubChem CID110179731
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
SMILESCC(C)=CC(=O)Nc1cccc(C(=O)CC[NH+]2CCCCC2)c1.[Cl-]
InChIInChI=1S/C19H26N2O2.ClH/c1-15(2)13-19(23)20-17-8-6-7-16(14-17)18(22)9-12-21-10-4-3-5-11-21;/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,20,23);1H
InChIKeyLPBDOHZHFKYELA-UHFFFAOYSA-N
XLogP-0.76
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
(E)-3-(4-methylphenyl)-N-[3-(3-thiomorpholin-4-ium-4-ylpropanoyl)phenyl]prop-2-enamide chloride
CID 110180136
(E)-2-methyl-N-[3-(3-morpholin-4-ium-4-ylpropanoyl)phenyl]-3-phenylprop-2-enamide chloride
CID 110180092
[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
CID 110179787
[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
CID 110180111
N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
CID 110179843
N-(3-chlorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4745825
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
N-[3-(2-aminoacetyl)phenyl]acetamide
CID 23372958
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
3-methyl-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]but-2-enamide
CID 30875155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride?
The IUPAC name of 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride (CID 110179731) is 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride.
What is the SMILES notation for 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride?
The canonical SMILES for 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride is CC(C)=CC(=O)Nc1cccc(C(=O)CC[NH+]2CCCCC2)c1.[Cl-].
What is the InChIKey of 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride?
The InChIKey is LPBDOHZHFKYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.ClH/c1-15(2)13-19(23)20-17-8-6-7-16(14-17)18(22)9-12-21-10-4-3-5-11-21;/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,20,23);1H.
What are the key properties of 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride?
3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride has a molecular weight of 350.89 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride is sourced from PubChem (CID 110179731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).