(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide

C12H23IN2O — CID 129132435

IUPAC(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(CI)CC(C)(C)C
InChIInChI=1S/C12H23IN2O/c1-12(2,3)9-15(10-13)11(16)7-6-8-14(4)5/h6-7H,8-10H2,1-5H3/b7-6+
InChIKeyMLAMPFWJKHGWAW-VOTSOKGWSA-N
MW338.23 g/mol
LogP2.37
Rot. Bonds5

About (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide

(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide (PubChem CID 129132435) has the molecular formula C12H23IN2O and a molecular weight of 338.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide
PubChem CID129132435
Molecular FormulaC12H23IN2O
Molecular Weight338.23 g/mol
Exact Mass338.09
IUPAC Name(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(CI)CC(C)(C)C
InChIInChI=1S/C12H23IN2O/c1-12(2,3)9-15(10-13)11(16)7-6-8-14(4)5/h6-7H,8-10H2,1-5H3/b7-6+
InChIKeyMLAMPFWJKHGWAW-VOTSOKGWSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide (CID 129132435) is (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide is CN(C)C/C=C/C(=O)N(CI)CC(C)(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide?
The InChIKey is MLAMPFWJKHGWAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H23IN2O/c1-12(2,3)9-15(10-13)11(16)7-6-8-14(4)5/h6-7H,8-10H2,1-5H3/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide?
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide has a molecular weight of 338.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide is sourced from PubChem (CID 129132435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).