[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride

C19H22ClN3O2 — CID 110179787

IUPAC[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
SMILESCC(C)=CC(=O)Nc1cccc(C(=O)CC[NH2+]c2cccnc2)c1.[Cl-]
InChIInChI=1S/C19H21N3O2.ClH/c1-14(2)11-19(24)22-16-6-3-5-15(12-16)18(23)8-10-21-17-7-4-9-20-13-17;/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,22,24);1H
InChIKeyZJOLMPQLAXVFTI-UHFFFAOYSA-N
MW359.86 g/mol
LogP-0.54
Rot. Bonds7

About [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride

[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride (PubChem CID 110179787) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride.

Molecular Properties

Compound Name[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
PubChem CID110179787
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
SMILESCC(C)=CC(=O)Nc1cccc(C(=O)CC[NH2+]c2cccnc2)c1.[Cl-]
InChIInChI=1S/C19H21N3O2.ClH/c1-14(2)11-19(24)22-16-6-3-5-15(12-16)18(23)8-10-21-17-7-4-9-20-13-17;/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,22,24);1H
InChIKeyZJOLMPQLAXVFTI-UHFFFAOYSA-N
XLogP-0.54
TPSA75.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 5-0.54
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

3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
CID 110179731
[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
CID 110180111
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
N-[[3-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926559
N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
CID 110179843
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]but-2-enamide
CID 47353684
N-[2-(3-acetylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705505
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride?
The IUPAC name of [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride (CID 110179787) is [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride.
What is the SMILES notation for [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride?
The canonical SMILES for [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride is CC(C)=CC(=O)Nc1cccc(C(=O)CC[NH2+]c2cccnc2)c1.[Cl-].
What is the InChIKey of [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride?
The InChIKey is ZJOLMPQLAXVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c1-14(2)11-19(24)22-16-6-3-5-15(12-16)18(23)8-10-21-17-7-4-9-20-13-17;/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,22,24);1H.
What are the key properties of [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride?
[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride has a molecular weight of 359.86 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride is sourced from PubChem (CID 110179787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).