[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C28H26N2O5 — CID 16539428

IUPAC[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H26N2O5/c1-15(26(33)30-17-11-9-16(10-12-17)28(2,3)4)35-27(34)21-14-13-20-22(23(21)29)25(32)19-8-6-5-7-18(19)24(20)31/h5-15H,29H2,1-4H3,(H,30,33)
InChIKeyDIDKWRIHEVFXCV-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.53
Rot. Bonds4

About [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16539428) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID16539428
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H26N2O5/c1-15(26(33)30-17-11-9-16(10-12-17)28(2,3)4)35-27(34)21-14-13-20-22(23(21)29)25(32)19-8-6-5-7-18(19)24(20)31/h5-15H,29H2,1-4H3,(H,30,33)
InChIKeyDIDKWRIHEVFXCV-UHFFFAOYSA-N
XLogP4.53
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789927
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754506
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46619841
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46629917
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 16539428) is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is DIDKWRIHEVFXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-15(26(33)30-17-11-9-16(10-12-17)28(2,3)4)35-27(34)21-14-13-20-22(23(21)29)25(32)19-8-6-5-7-18(19)24(20)31/h5-15H,29H2,1-4H3,(H,30,33).
What are the key properties of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16539428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).