benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione

C26H35N3O5 — CID 160955771

IUPACbenzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione
SMILESCC(C)C(=O)Cc1ccc(CC(=O)C(C)C)cc1.CC1NC(=O)OC1=O.Nc1ccc(N)cc1
InChIInChI=1S/C16H22O2.C6H8N2.C4H5NO3/c1-11(2)15(17)9-13-5-7-14(8-6-13)10-16(18)12(3)4;7-5-1-2-6(8)4-3-5;1-2-3(6)8-4(7)5-2/h5-8,11-12H,9-10H2,1-4H3;1-4H,7-8H2;2H,1H3,(H,5,7)
InChIKeySWJCIGLGLQCTOF-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.71
Rot. Bonds6

About benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione

benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione (PubChem CID 160955771) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione.

Molecular Properties

Compound Namebenzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione
PubChem CID160955771
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namebenzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione
SMILESCC(C)C(=O)Cc1ccc(CC(=O)C(C)C)cc1.CC1NC(=O)OC1=O.Nc1ccc(N)cc1
InChIInChI=1S/C16H22O2.C6H8N2.C4H5NO3/c1-11(2)15(17)9-13-5-7-14(8-6-13)10-16(18)12(3)4;7-5-1-2-6(8)4-3-5;1-2-3(6)8-4(7)5-2/h5-8,11-12H,9-10H2,1-4H3;1-4H,7-8H2;2H,1H3,(H,5,7)
InChIKeySWJCIGLGLQCTOF-UHFFFAOYSA-N
XLogP3.71
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione?
The IUPAC name of benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione (CID 160955771) is benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione.
What is the SMILES notation for benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione?
The canonical SMILES for benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione is CC(C)C(=O)Cc1ccc(CC(=O)C(C)C)cc1.CC1NC(=O)OC1=O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione?
The InChIKey is SWJCIGLGLQCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C6H8N2.C4H5NO3/c1-11(2)15(17)9-13-5-7-14(8-6-13)10-16(18)12(3)4;7-5-1-2-6(8)4-3-5;1-2-3(6)8-4(7)5-2/h5-8,11-12H,9-10H2,1-4H3;1-4H,7-8H2;2H,1H3,(H,5,7).
What are the key properties of benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione?
benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione has a molecular weight of 469.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]butan-2-one;4-methyl-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 160955771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).