2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione

C25H41NO2 — CID 159253076

IUPAC2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
SMILESCCCCCC(CC(=O)C(Cc1ccccc1)NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H41NO2/c1-8-9-11-16-20(23(28)24(2,3)4)18-22(27)21(26-25(5,6)7)17-19-14-12-10-13-15-19/h10,12-15,20-21,26H,8-9,11,16-18H2,1-7H3
InChIKeyZJLCXUDGIFAKHH-UHFFFAOYSA-N
MW387.61 g/mol
LogP5.76
Rot. Bonds11

About 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione

2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione (PubChem CID 159253076) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione.

Molecular Properties

Compound Name2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
PubChem CID159253076
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
SMILESCCCCCC(CC(=O)C(Cc1ccccc1)NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H41NO2/c1-8-9-11-16-20(23(28)24(2,3)4)18-22(27)21(26-25(5,6)7)17-19-14-12-10-13-15-19/h10,12-15,20-21,26H,8-9,11,16-18H2,1-7H3
InChIKeyZJLCXUDGIFAKHH-UHFFFAOYSA-N
XLogP5.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione with MolForge

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Related Compounds

5-(4-aminobutyl)-2-(tert-butylamino)-7,7-dimethyl-1-phenyloctane-3,6-dione;N-[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-8-methyl-6-oxononyl]acetamide;7-(tert-butylamino)-2,2,4,8-tetramethylnonan-3-one
CID 158482381
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]pentanamide
CID 159234420
2-benzyldodecanoic acid
CID 14250629
(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
CID 139659018
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
N-[(2S)-3-oxo-1-phenylheptan-2-yl]formamide
CID 89181328

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione?
The IUPAC name of 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione (CID 159253076) is 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione.
What is the SMILES notation for 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione?
The canonical SMILES for 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione is CCCCCC(CC(=O)C(Cc1ccccc1)NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione?
The InChIKey is ZJLCXUDGIFAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-8-9-11-16-20(23(28)24(2,3)4)18-22(27)21(26-25(5,6)7)17-19-14-12-10-13-15-19/h10,12-15,20-21,26H,8-9,11,16-18H2,1-7H3.
What are the key properties of 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione?
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione has a molecular weight of 387.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione is sourced from PubChem (CID 159253076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).