4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C24H32N2O4 — CID 112771440

IUPAC4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C24H32N2O4/c1-15(2)21(23(30)25-13-12-16-6-11-19(27)20(28)14-16)26-22(29)17-7-9-18(10-8-17)24(3,4)5/h6-11,14-15,21,27-28H,12-13H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyYZMMEXZVSJQOMM-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.51
Rot. Bonds7

About 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 112771440) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID112771440
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C24H32N2O4/c1-15(2)21(23(30)25-13-12-16-6-11-19(27)20(28)14-16)26-22(29)17-7-9-18(10-8-17)24(3,4)5/h6-11,14-15,21,27-28H,12-13H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyYZMMEXZVSJQOMM-UHFFFAOYSA-N
XLogP3.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78796642
N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78797273
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55337522
4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9155055
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119548129

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 112771440) is 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YZMMEXZVSJQOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15(2)21(23(30)25-13-12-16-6-11-19(27)20(28)14-16)26-22(29)17-7-9-18(10-8-17)24(3,4)5/h6-11,14-15,21,27-28H,12-13H2,1-5H3,(H,25,30)(H,26,29).
What are the key properties of 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 112771440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).