2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane

C31H51NO2 — CID 159590223

IUPAC2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane
SMILESCC.CC.CCC(C)(C)C(=O)CCCc1ccccc1.CCC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H22O.C12H17NO.2C2H6/c1-4-15(2,3)14(16)12-8-11-13-9-6-5-7-10-13;1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;2*1-2/h5-7,9-10H,4,8,11-12H2,1-3H3;5-9H,4H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyMKDHVVXJTIKTOZ-UHFFFAOYSA-N
MW469.75 g/mol
LogP9.13
Rot. Bonds9

About 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane

2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane (PubChem CID 159590223) has the molecular formula C31H51NO2 and a molecular weight of 469.75 g/mol. Its IUPAC name is 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane.

Molecular Properties

Compound Name2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane
PubChem CID159590223
Molecular FormulaC31H51NO2
Molecular Weight469.75 g/mol
Exact Mass469.39
IUPAC Name2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane
SMILESCC.CC.CCC(C)(C)C(=O)CCCc1ccccc1.CCC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H22O.C12H17NO.2C2H6/c1-4-15(2,3)14(16)12-8-11-13-9-6-5-7-10-13;1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;2*1-2/h5-7,9-10H,4,8,11-12H2,1-3H3;5-9H,4H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyMKDHVVXJTIKTOZ-UHFFFAOYSA-N
XLogP9.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 160938577
2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide
CID 174845109
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
5-ethyl-5-methoxy-1-phenylheptan-4-one
CID 116747402
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
N-[3-(ethylaminomethyl)phenyl]-2,2-dimethylbutanamide
CID 55102725
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
5-(diethylamino)-5-ethyl-1-phenylheptan-4-one
CID 79059375
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane?
The IUPAC name of 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane (CID 159590223) is 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane.
What is the SMILES notation for 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane?
The canonical SMILES for 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane is CC.CC.CCC(C)(C)C(=O)CCCc1ccccc1.CCC(C)(C)C(=O)Nc1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane?
The InChIKey is MKDHVVXJTIKTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O.C12H17NO.2C2H6/c1-4-15(2,3)14(16)12-8-11-13-9-6-5-7-10-13;1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;2*1-2/h5-7,9-10H,4,8,11-12H2,1-3H3;5-9H,4H2,1-3H3,(H,13,14);2*1-2H3.
What are the key properties of 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane?
2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane has a molecular weight of 469.75 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane is sourced from PubChem (CID 159590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).