[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

C19H21NO5 — CID 153408361

IUPAC[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(C(C)C)cc1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C19H21NO5/c1-11(2)13-5-4-12(3)16(8-13)20-18(23)10-25-19(24)15-7-6-14(21)9-17(15)22/h4-9,11,21-22H,10H2,1-3H3,(H,20,23)
InChIKeyJMHUVAJYJQUAFW-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.33
Rot. Bonds5

About [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 153408361) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID153408361
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(C(C)C)cc1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C19H21NO5/c1-11(2)13-5-4-12(3)16(8-13)20-18(23)10-25-19(24)15-7-6-14(21)9-17(15)22/h4-9,11,21-22H,10H2,1-3H3,(H,20,23)
InChIKeyJMHUVAJYJQUAFW-UHFFFAOYSA-N
XLogP3.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7870727
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567799
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870700
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
N-(2-methyl-5-propan-2-ylphenyl)-2-sulfanylacetamide
CID 21131547
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
2-hydroxy-N-(2-methyl-5-propan-2-ylphenyl)benzamide
CID 172640282
[2-(2-acetylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611608

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 153408361) is [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1ccc(C(C)C)cc1NC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is JMHUVAJYJQUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(2)13-5-4-12(3)16(8-13)20-18(23)10-25-19(24)15-7-6-14(21)9-17(15)22/h4-9,11,21-22H,10H2,1-3H3,(H,20,23).
What are the key properties of [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 153408361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).