4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide

C25H45IN2O4 — CID 166965355

IUPAC4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide
SMILESCC(C)(C)NC(CCC(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)I)C(=O)C(C)(C)C
InChIInChI=1S/C25H45IN2O4/c1-22(2,3)18(29)14-12-16(21(32)25(10,11)26)27-19(30)15-13-17(28-24(7,8)9)20(31)23(4,5)6/h16-17,28H,12-15H2,1-11H3,(H,27,30)
InChIKeyWDUPMORBLORCRQ-UHFFFAOYSA-N
MW564.55 g/mol
LogP4.80
Rot. Bonds11

About 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide

4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide (PubChem CID 166965355) has the molecular formula C25H45IN2O4 and a molecular weight of 564.55 g/mol. Its IUPAC name is 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide.

Molecular Properties

Compound Name4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide
PubChem CID166965355
Molecular FormulaC25H45IN2O4
Molecular Weight564.55 g/mol
Exact Mass564.24
IUPAC Name4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide
SMILESCC(C)(C)NC(CCC(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)I)C(=O)C(C)(C)C
InChIInChI=1S/C25H45IN2O4/c1-22(2,3)18(29)14-12-16(21(32)25(10,11)26)27-19(30)15-13-17(28-24(7,8)9)20(31)23(4,5)6/h16-17,28H,12-15H2,1-11H3,(H,27,30)
InChIKeyWDUPMORBLORCRQ-UHFFFAOYSA-N
XLogP4.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
2-(propan-2-ylamino)-N-(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)acetamide
CID 167423969
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 171419319
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
4-(tert-butylamino)-N-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-5-oxoheptanamide;2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,8,8-tetramethyl-7-methylidene-3-oxononan-4-yl)acetamide;4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 164974264
(4R)-4-(tert-butylamino)-2,2,9,9-tetramethyldecane-3,8-dione;(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione;1-[3-(2,2-dimethylpropanoyl)-5-(propan-2-ylamino)phenyl]-2,2-dimethylpropan-1-one
CID 157354984
4-(tert-butylamino)-N-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-5-oxoheptanamide;2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,8,8-tetramethyl-3-methylidene-7-oxononan-4-yl)acetamide;4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 165036749
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
N-(2,4-dimethylpentan-3-yl)-5,5-dimethyl-4-oxohexanamide
CID 167639018
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide?
The IUPAC name of 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide (CID 166965355) is 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide.
What is the SMILES notation for 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide?
The canonical SMILES for 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide is CC(C)(C)NC(CCC(=O)NC(CCC(=O)C(C)(C)C)C(=O)C(C)(C)I)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide?
The InChIKey is WDUPMORBLORCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45IN2O4/c1-22(2,3)18(29)14-12-16(21(32)25(10,11)26)27-19(30)15-13-17(28-24(7,8)9)20(31)23(4,5)6/h16-17,28H,12-15H2,1-11H3,(H,27,30).
What are the key properties of 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide?
4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide has a molecular weight of 564.55 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-N-(2-iodo-2,8,8-trimethyl-3,7-dioxononan-4-yl)-6,6-dimethyl-5-oxoheptanamide is sourced from PubChem (CID 166965355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).