(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

C18H25ClFN2O+ — CID 9473306

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H24ClFN2O/c1-14-5-2-3-11-22(14)12-4-10-21-18(23)9-7-15-6-8-17(20)16(19)13-15/h6-9,13-14H,2-5,10-12H2,1H3,(H,21,23)/p+1/b9-7+/t14-/m0/s1
InChIKeyGUDBIYGKPOOKNQ-KGXGESDWSA-O
MW339.86 g/mol
LogP2.46
Rot. Bonds6

About (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (PubChem CID 9473306) has the molecular formula C18H25ClFN2O+ and a molecular weight of 339.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
PubChem CID9473306
Molecular FormulaC18H25ClFN2O+
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H24ClFN2O/c1-14-5-2-3-11-22(14)12-4-10-21-18(23)9-7-15-6-8-17(20)16(19)13-15/h6-9,13-14H,2-5,10-12H2,1H3,(H,21,23)/p+1/b9-7+/t14-/m0/s1
InChIKeyGUDBIYGKPOOKNQ-KGXGESDWSA-O
XLogP2.46
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9473020
(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9472420
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104681799
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 4676391
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
CID 43172498
3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77050308
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (CID 9473306) is (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is C[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The InChIKey is GUDBIYGKPOOKNQ-KGXGESDWSA-O. The full InChI is InChI=1S/C18H24ClFN2O/c1-14-5-2-3-11-22(14)12-4-10-21-18(23)9-7-15-6-8-17(20)16(19)13-15/h6-9,13-14H,2-5,10-12H2,1H3,(H,21,23)/p+1/b9-7+/t14-/m0/s1.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide has a molecular weight of 339.86 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 9473306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).