(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

C24H30N3O2+ — CID 8545344

IUPAC(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H29N3O2/c1-19(28)26-23(16-20-8-4-2-5-9-20)24(29)25-17-21-10-12-22(13-11-21)18-27-14-6-3-7-15-27/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3,(H,25,29)(H,26,28)/p+1/b23-16-
InChIKeyAZMYSFVAYYMIJS-KQWNVCNZSA-O
MW392.52 g/mol
LogP2.05
Rot. Bonds7

About (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 8545344) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID8545344
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H29N3O2/c1-19(28)26-23(16-20-8-4-2-5-9-20)24(29)25-17-21-10-12-22(13-11-21)18-27-14-6-3-7-15-27/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3,(H,25,29)(H,26,28)/p+1/b23-16-
InChIKeyAZMYSFVAYYMIJS-KQWNVCNZSA-O
XLogP2.05
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 8545344) is (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is CC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is AZMYSFVAYYMIJS-KQWNVCNZSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-19(28)26-23(16-20-8-4-2-5-9-20)24(29)25-17-21-10-12-22(13-11-21)18-27-14-6-3-7-15-27/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3,(H,25,29)(H,26,28)/p+1/b23-16-.
What are the key properties of (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 392.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-3-phenyl-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 8545344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).