(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

C19H29N2O2+ — CID 9472420

IUPAC(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC[NH+]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H28N2O2/c1-16-6-3-4-14-21(16)15-5-13-20-19(22)12-9-17-7-10-18(23-2)11-8-17/h7-12,16H,3-6,13-15H2,1-2H3,(H,20,22)/p+1/b12-9+/t16-/m1/s1
InChIKeyODYZCIAGOGIVOS-ONOODXEBSA-O
MW317.45 g/mol
LogP1.67
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (PubChem CID 9472420) has the molecular formula C19H29N2O2+ and a molecular weight of 317.45 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
PubChem CID9472420
Molecular FormulaC19H29N2O2+
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC[NH+]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H28N2O2/c1-16-6-3-4-14-21(16)15-5-13-20-19(22)12-9-17-7-10-18(23-2)11-8-17/h7-12,16H,3-6,13-15H2,1-2H3,(H,20,22)/p+1/b12-9+/t16-/m1/s1
InChIKeyODYZCIAGOGIVOS-ONOODXEBSA-O
XLogP1.67
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9473306
(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
CID 6998532
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 9472900
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104955250
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (CID 9472420) is (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC[NH+]2CCCC[C@H]2C)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The InChIKey is ODYZCIAGOGIVOS-ONOODXEBSA-O. The full InChI is InChI=1S/C19H28N2O2/c1-16-6-3-4-14-21(16)15-5-13-20-19(22)12-9-17-7-10-18(23-2)11-8-17/h7-12,16H,3-6,13-15H2,1-2H3,(H,20,22)/p+1/b12-9+/t16-/m1/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide has a molecular weight of 317.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 9472420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).