[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate

C21H18ClNO3 — CID 55397519

IUPAC[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C21H18ClNO3/c1-14(18-11-5-7-15-6-2-3-10-19(15)18)23-20(24)13-26-21(25)16-8-4-9-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,24)
InChIKeyNLWJNNIRSCELAQ-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.53
Rot. Bonds5

About [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate (PubChem CID 55397519) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
PubChem CID55397519
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C21H18ClNO3/c1-14(18-11-5-7-15-6-2-3-10-19(15)18)23-20(24)13-26-21(25)16-8-4-9-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,24)
InChIKeyNLWJNNIRSCELAQ-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007241
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665

Frequently Asked Questions

What is the IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate (CID 55397519) is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate is CC(NC(=O)COC(=O)c1cccc(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is NLWJNNIRSCELAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14(18-11-5-7-15-6-2-3-10-19(15)18)23-20(24)13-26-21(25)16-8-4-9-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,24).
What are the key properties of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate?
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 367.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 55397519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).