N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide

C18H34IN3O3 — CID 146233320

IUPACN-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
SMILESCN(C)CCNC(=O)C(CC(=O)C(C)(C)I)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C18H34IN3O3/c1-17(2,3)12-15(24)22(8)13(11-14(23)18(4,5)19)16(25)20-9-10-21(6)7/h13H,9-12H2,1-8H3,(H,20,25)
InChIKeyNJBZXDDQSKIQQU-UHFFFAOYSA-N
MW467.39 g/mol
LogP2.10
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide

N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide (PubChem CID 146233320) has the molecular formula C18H34IN3O3 and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
PubChem CID146233320
Molecular FormulaC18H34IN3O3
Molecular Weight467.39 g/mol
Exact Mass467.16
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
SMILESCN(C)CCNC(=O)C(CC(=O)C(C)(C)I)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C18H34IN3O3/c1-17(2,3)12-15(24)22(8)13(11-14(23)18(4,5)19)16(25)20-9-10-21(6)7/h13H,9-12H2,1-8H3,(H,20,25)
InChIKeyNJBZXDDQSKIQQU-UHFFFAOYSA-N
XLogP2.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-6,6-dimethyl-4-oxoheptanamide
CID 177080660
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233349
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392136
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
CID 163637870
2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218970
N-[2-(dimethylamino)ethyl]-4-methyl-2-[methyl(propanoyl)amino]pent-4-enamide
CID 154679932
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
CID 137392087
2-acetamido-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218836
N-[2-(dimethylamino)ethyl]-2-(hydroxyamino)-2-methylpropanamide
CID 118563431
N-[2-(dimethylamino)ethyl]-4-oxo-2-(propanoylamino)pentanamide
CID 169077280
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 176618081

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide (CID 146233320) is N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide is CN(C)CCNC(=O)C(CC(=O)C(C)(C)I)N(C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
The InChIKey is NJBZXDDQSKIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34IN3O3/c1-17(2,3)12-15(24)22(8)13(11-14(23)18(4,5)19)16(25)20-9-10-21(6)7/h13H,9-12H2,1-8H3,(H,20,25).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide has a molecular weight of 467.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide is sourced from PubChem (CID 146233320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).