[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C21H25N3O5 — CID 7261675

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H25N3O5/c1-13-6-7-16(10-14(13)2)15(3)22-20(25)12-29-21(26)17-8-9-18(23(4)5)19(11-17)24(27)28/h6-11,15H,12H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyYWAMDUKBVJHKOS-OAHLLOKOSA-N
MW399.45 g/mol
LogP3.31
Rot. Bonds7

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261675) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261675
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H25N3O5/c1-13-6-7-16(10-14(13)2)15(3)22-20(25)12-29-21(26)17-8-9-18(23(4)5)19(11-17)24(27)28/h6-11,15H,12H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyYWAMDUKBVJHKOS-OAHLLOKOSA-N
XLogP3.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
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'}

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7261675) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is YWAMDUKBVJHKOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-6-7-16(10-14(13)2)15(3)22-20(25)12-29-21(26)17-8-9-18(23(4)5)19(11-17)24(27)28/h6-11,15H,12H2,1-5H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 399.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).