[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate

C21H22N2O5 — CID 60596461

IUPAC[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)C1CCCc2ccccc21
InChIInChI=1S/C21H22N2O5/c1-14-10-11-16(23(26)27)12-18(14)21(25)28-13-20(24)22(2)19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3
InChIKeyZIOPYXLRZXKXDZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.60
Rot. Bonds5

About [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate

[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate (PubChem CID 60596461) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate
PubChem CID60596461
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)C1CCCc2ccccc21
InChIInChI=1S/C21H22N2O5/c1-14-10-11-16(23(26)27)12-18(14)21(25)28-13-20(24)22(2)19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3
InChIKeyZIOPYXLRZXKXDZ-UHFFFAOYSA-N
XLogP3.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487988
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methyl-5-nitrobenzoate
CID 60596516
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55366721
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624932
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927498
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 9458719
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 55368026
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 9457603
N-methyl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42916495
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133931
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55366794

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate?
The IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate (CID 60596461) is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate.
What is the SMILES notation for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate?
The canonical SMILES for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate is Cc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)C1CCCc2ccccc21.
What is the InChIKey of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate?
The InChIKey is ZIOPYXLRZXKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14-10-11-16(23(26)27)12-18(14)21(25)28-13-20(24)22(2)19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3.
What are the key properties of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate?
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate has a molecular weight of 382.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate is sourced from PubChem (CID 60596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).