[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C22H18ClN3O6 — CID 55320639

IUPAC[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H18ClN3O6/c1-13(21(28)25-17-8-6-14-4-2-3-5-15(14)10-17)32-20(27)12-24-22(29)16-7-9-18(23)19(11-16)26(30)31/h2-11,13H,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyFRNQCVRTLQIUMY-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.70
Rot. Bonds7

About [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 55320639) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID55320639
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H18ClN3O6/c1-13(21(28)25-17-8-6-14-4-2-3-5-15(14)10-17)32-20(27)12-24-22(29)16-7-9-18(23)19(11-16)26(30)31/h2-11,13H,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyFRNQCVRTLQIUMY-UHFFFAOYSA-N
XLogP3.70
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 46791490
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55425893
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2082200
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881443
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 42902368
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 55320639) is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is FRNQCVRTLQIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-13(21(28)25-17-8-6-14-4-2-3-5-15(14)10-17)32-20(27)12-24-22(29)16-7-9-18(23)19(11-16)26(30)31/h2-11,13H,12H2,1H3,(H,24,29)(H,25,28).
What are the key properties of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 455.85 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55320639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).