(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide

C21H32N2O2 — CID 71514948

IUPAC(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(/C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)C1CCCC1
InChIInChI=1S/C21H32N2O2/c1-23(2)12-18(20(24)15-5-3-4-6-15)21(25)22-19-16-8-13-7-14(10-16)11-17(19)9-13/h12-17,19H,3-11H2,1-2H3,(H,22,25)/b18-12+
InChIKeyZLYQWWBKNFTPLC-LDADJPATSA-N
MW344.50 g/mol
LogP3.13
Rot. Bonds5

About (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide

(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide (PubChem CID 71514948) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
PubChem CID71514948
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(/C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)C1CCCC1
InChIInChI=1S/C21H32N2O2/c1-23(2)12-18(20(24)15-5-3-4-6-15)21(25)22-19-16-8-13-7-14(10-16)11-17(19)9-13/h12-17,19H,3-11H2,1-2H3,(H,22,25)/b18-12+
InChIKeyZLYQWWBKNFTPLC-LDADJPATSA-N
XLogP3.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide (CID 71514948) is (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide is CN(C)/C=C(/C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)C1CCCC1.
What is the InChIKey of (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide?
The InChIKey is ZLYQWWBKNFTPLC-LDADJPATSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-23(2)12-18(20(24)15-5-3-4-6-15)21(25)22-19-16-8-13-7-14(10-16)11-17(19)9-13/h12-17,19H,3-11H2,1-2H3,(H,22,25)/b18-12+.
What are the key properties of (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide?
(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide has a molecular weight of 344.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 71514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).