(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide

C23H29N4O3+ — CID 9226275

IUPAC(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-30-21-5-2-19(3-6-21)4-7-22(28)25-13-10-23(29)27-16-14-26(15-17-27)18-20-8-11-24-12-9-20/h2-9,11-12H,10,13-18H2,1H3,(H,25,28)/p+1/b7-4+
InChIKeyUVTHRXOKMHHORG-QPJJXVBHSA-O
MW409.51 g/mol
LogP0.54
Rot. Bonds8

About (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide (PubChem CID 9226275) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
PubChem CID9226275
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-30-21-5-2-19(3-6-21)4-7-22(28)25-13-10-23(29)27-16-14-26(15-17-27)18-20-8-11-24-12-9-20/h2-9,11-12H,10,13-18H2,1H3,(H,25,28)/p+1/b7-4+
InChIKeyUVTHRXOKMHHORG-QPJJXVBHSA-O
XLogP0.54
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
CID 9226273
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
CID 9226594
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 8642433
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226385
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
CID 6998532

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide (CID 9226275) is (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide?
The InChIKey is UVTHRXOKMHHORG-QPJJXVBHSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-30-21-5-2-19(3-6-21)4-7-22(28)25-13-10-23(29)27-16-14-26(15-17-27)18-20-8-11-24-12-9-20/h2-9,11-12H,10,13-18H2,1H3,(H,25,28)/p+1/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide has a molecular weight of 409.51 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 9226275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).