[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C22H21ClN2O4 — CID 9343386

IUPAC[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C22H21ClN2O4/c1-13(15-9-5-7-14-6-3-4-8-16(14)15)25-21(26)12-29-22(27)17-10-18(23)19(24)11-20(17)28-2/h3-11,13H,12,24H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyIUPUJILZXAVDGP-CYBMUJFWSA-N
MW412.87 g/mol
LogP4.12
Rot. Bonds6

About [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 9343386) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID9343386
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C22H21ClN2O4/c1-13(15-9-5-7-14-6-3-4-8-16(14)15)25-21(26)12-29-22(27)17-10-18(23)19(24)11-20(17)28-2/h3-11,13H,12,24H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyIUPUJILZXAVDGP-CYBMUJFWSA-N
XLogP4.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414542
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414531
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007241
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 9343386) is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is IUPUJILZXAVDGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(15-9-5-7-14-6-3-4-8-16(14)15)25-21(26)12-29-22(27)17-10-18(23)19(24)11-20(17)28-2/h3-11,13H,12,24H2,1-2H3,(H,25,26)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 412.87 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 9343386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).