(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide

C12H23IN2O — CID 130272016

IUPAC(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)CN(C(=O)/C=C\CN(C)C)C(C)I
InChIInChI=1S/C12H23IN2O/c1-10(2)9-15(11(3)13)12(16)7-6-8-14(4)5/h6-7,10-11H,8-9H2,1-5H3/b7-6-
InChIKeyXECVXPAIFMTGDJ-SREVYHEPSA-N
MW338.23 g/mol
LogP2.37
Rot. Bonds6

About (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide

(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide (PubChem CID 130272016) has the molecular formula C12H23IN2O and a molecular weight of 338.23 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide
PubChem CID130272016
Molecular FormulaC12H23IN2O
Molecular Weight338.23 g/mol
Exact Mass338.09
IUPAC Name(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)CN(C(=O)/C=C\CN(C)C)C(C)I
InChIInChI=1S/C12H23IN2O/c1-10(2)9-15(11(3)13)12(16)7-6-8-14(4)5/h6-7,10-11H,8-9H2,1-5H3/b7-6-
InChIKeyXECVXPAIFMTGDJ-SREVYHEPSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461
N-butyl-4-(dimethylamino)-N-(2-methylpropyl)but-2-enamide
CID 91044553
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
CID 172553702
(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
CID 62343537
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide
CID 129132435
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951
(E)-3-bromo-N,N-dimethylprop-2-en-1-amine
CID 23271071
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide?
The IUPAC name of (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide (CID 130272016) is (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide.
What is the SMILES notation for (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide?
The canonical SMILES for (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide is CC(C)CN(C(=O)/C=C\CN(C)C)C(C)I.
What is the InChIKey of (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide?
The InChIKey is XECVXPAIFMTGDJ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H23IN2O/c1-10(2)9-15(11(3)13)12(16)7-6-8-14(4)5/h6-7,10-11H,8-9H2,1-5H3/b7-6-.
What are the key properties of (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide?
(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide has a molecular weight of 338.23 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide is sourced from PubChem (CID 130272016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).