N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one

C28H41NO — CID 143816182

IUPACN-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one
SMILESC=C(c1cc(CCCC)ccc1C)N(C)c1ccccc1C.CCCCC(=O)CC
InChIInChI=1S/C21H27N.C7H14O/c1-6-7-11-19-14-13-16(2)20(15-19)18(4)22(5)21-12-9-8-10-17(21)3;1-3-5-6-7(8)4-2/h8-10,12-15H,4,6-7,11H2,1-3,5H3;3-6H2,1-2H3
InChIKeyCVXSURGARHYIMN-UHFFFAOYSA-N
MW407.64 g/mol
LogP7.91
Rot. Bonds10

About N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one

N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one (PubChem CID 143816182) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one.

Molecular Properties

Compound NameN-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one
PubChem CID143816182
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC NameN-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one
SMILESC=C(c1cc(CCCC)ccc1C)N(C)c1ccccc1C.CCCCC(=O)CC
InChIInChI=1S/C21H27N.C7H14O/c1-6-7-11-19-14-13-16(2)20(15-19)18(4)22(5)21-12-9-8-10-17(21)3;1-3-5-6-7(8)4-2/h8-10,12-15H,4,6-7,11H2,1-3,5H3;3-6H2,1-2H3
InChIKeyCVXSURGARHYIMN-UHFFFAOYSA-N
XLogP7.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(N,2-dimethylanilino)hexan-3-one
CID 106801284
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
hexanoic acid;methyl-(2-methylphenyl)carbamic acid
CID 174982557
1-(2-methylphenyl)hexane-1,2-dione
CID 123909332
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
N,2-dimethyl-N-(2-methylphenyl)benzamide
CID 71395326
2-N-methyl-2-N-(2-methylphenyl)-1-N-propylprop-2-ene-1,2-diamine
CID 166707337
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
CID 19021925

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one?
The IUPAC name of N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one (CID 143816182) is N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one.
What is the SMILES notation for N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one?
The canonical SMILES for N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one is C=C(c1cc(CCCC)ccc1C)N(C)c1ccccc1C.CCCCC(=O)CC.
What is the InChIKey of N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one?
The InChIKey is CVXSURGARHYIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.C7H14O/c1-6-7-11-19-14-13-16(2)20(15-19)18(4)22(5)21-12-9-8-10-17(21)3;1-3-5-6-7(8)4-2/h8-10,12-15H,4,6-7,11H2,1-3,5H3;3-6H2,1-2H3.
What are the key properties of N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one?
N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one has a molecular weight of 407.64 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one is sourced from PubChem (CID 143816182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).