(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C25H33N2O4+ — CID 8969655

IUPAC(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-29-22-16-24(31-3)23(30-2)15-19(22)11-12-25(28)26-17-20-9-5-6-10-21(20)18-27-13-7-4-8-14-27/h5-6,9-12,15-16H,4,7-8,13-14,17-18H2,1-3H3,(H,26,28)/p+1/b12-11+
InChIKeyZVUJVBAIRAYBLA-VAWYXSNFSA-O
MW425.55 g/mol
LogP2.61
Rot. Bonds9

About (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 8969655) has the molecular formula C25H33N2O4+ and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID8969655
Molecular FormulaC25H33N2O4+
Molecular Weight425.55 g/mol
Exact Mass425.24
IUPAC Name(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-29-22-16-24(31-3)23(30-2)15-19(22)11-12-25(28)26-17-20-9-5-6-10-21(20)18-27-13-7-4-8-14-27/h5-6,9-12,15-16H,4,7-8,13-14,17-18H2,1-3H3,(H,26,28)/p+1/b12-11+
InChIKeyZVUJVBAIRAYBLA-VAWYXSNFSA-O
XLogP2.61
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8968951
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 72687351
(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
(E)-N',N'-dibenzyl-3-(2,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 25490586
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 8969278
3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9143604

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 8969655) is (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C/C(=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ZVUJVBAIRAYBLA-VAWYXSNFSA-O. The full InChI is InChI=1S/C25H32N2O4/c1-29-22-16-24(31-3)23(30-2)15-19(22)11-12-25(28)26-17-20-9-5-6-10-21(20)18-27-13-7-4-8-14-27/h5-6,9-12,15-16H,4,7-8,13-14,17-18H2,1-3H3,(H,26,28)/p+1/b12-11+.
What are the key properties of (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 425.55 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8969655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).