(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide

C15H22ClNO — CID 71627768

IUPAC(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C15H22ClNO/c1-2-3-13(18)17-10-14-5-11-4-12(6-14)8-15(16,7-11)9-14/h2-3,11-12H,4-10H2,1H3,(H,17,18)/b3-2+
InChIKeyTURJITBZIUSWAJ-NSCUHMNNSA-N
MW267.80 g/mol
LogP3.26
Rot. Bonds3

About (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide

(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide (PubChem CID 71627768) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide
PubChem CID71627768
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C15H22ClNO/c1-2-3-13(18)17-10-14-5-11-4-12(6-14)8-15(16,7-11)9-14/h2-3,11-12H,4-10H2,1H3,(H,17,18)/b3-2+
InChIKeyTURJITBZIUSWAJ-NSCUHMNNSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide (CID 71627768) is (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide is C/C=C/C(=O)NCC12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide?
The InChIKey is TURJITBZIUSWAJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-2-3-13(18)17-10-14-5-11-4-12(6-14)8-15(16,7-11)9-14/h2-3,11-12H,4-10H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide?
(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide has a molecular weight of 267.80 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide is sourced from PubChem (CID 71627768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).