[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate

C23H19N3O4 — CID 55442201

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H19N3O4/c1-14(22(28)26-19-9-5-6-16(10-19)13-24)30-23(29)20-11-17-7-3-4-8-18(17)12-21(20)25-15(2)27/h3-12,14H,1-2H3,(H,25,27)(H,26,28)
InChIKeyQTBWPNIRHLHDKG-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.85
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate (PubChem CID 55442201) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
PubChem CID55442201
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H19N3O4/c1-14(22(28)26-19-9-5-6-16(10-19)13-24)30-23(29)20-11-17-7-3-4-8-18(17)12-21(20)25-15(2)27/h3-12,14H,1-2H3,(H,25,27)(H,26,28)
InChIKeyQTBWPNIRHLHDKG-UHFFFAOYSA-N
XLogP3.85
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate (CID 55442201) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate is CC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The InChIKey is QTBWPNIRHLHDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14(22(28)26-19-9-5-6-16(10-19)13-24)30-23(29)20-11-17-7-3-4-8-18(17)12-21(20)25-15(2)27/h3-12,14H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate is sourced from PubChem (CID 55442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).