(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide

C27H30N2O3 — CID 5468019

IUPAC(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide
SMILESCOc1ccccc1N/C(=C\C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-32-25-10-6-5-9-22(25)28-23(21-7-3-2-4-8-21)14-24(30)26(31)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20,28H,11-13,15-17H2,1H3,(H,29,31)/b23-14-
InChIKeyCRAJLCZRRSWYFN-UCQKPKSFSA-N
MW430.55 g/mol
LogP4.80
Rot. Bonds7

About (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide

(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide (PubChem CID 5468019) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide
PubChem CID5468019
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide
SMILESCOc1ccccc1N/C(=C\C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-32-25-10-6-5-9-22(25)28-23(21-7-3-2-4-8-21)14-24(30)26(31)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20,28H,11-13,15-17H2,1H3,(H,29,31)/b23-14-
InChIKeyCRAJLCZRRSWYFN-UCQKPKSFSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide (CID 5468019) is (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide is COc1ccccc1N/C(=C\C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide?
The InChIKey is CRAJLCZRRSWYFN-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-32-25-10-6-5-9-22(25)28-23(21-7-3-2-4-8-21)14-24(30)26(31)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20,28H,11-13,15-17H2,1H3,(H,29,31)/b23-14-.
What are the key properties of (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide?
(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide has a molecular weight of 430.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 5468019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).