(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide

C17H24BrN2O+ — CID 9264849

IUPAC(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C17H23BrN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+
InChIKeyVZSDGIJSQPHAPH-VOTSOKGWSA-O
MW352.30 g/mol
LogP2.04
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide (PubChem CID 9264849) has the molecular formula C17H24BrN2O+ and a molecular weight of 352.30 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
PubChem CID9264849
Molecular FormulaC17H24BrN2O+
Molecular Weight352.30 g/mol
Exact Mass351.11
IUPAC Name(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C17H23BrN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+
InChIKeyVZSDGIJSQPHAPH-VOTSOKGWSA-O
XLogP2.04
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
CID 9264536
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-3-(3-bromophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 114549911
2-(3-bromophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9264469
(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7976082
3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 9205097
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide (CID 9264849) is (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide is CCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Br)c2)CC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The InChIKey is VZSDGIJSQPHAPH-VOTSOKGWSA-O. The full InChI is InChI=1S/C17H23BrN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide has a molecular weight of 352.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide is sourced from PubChem (CID 9264849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).