[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C24H22N2O5 — CID 9405832

IUPAC[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-17-10-9-15-20(22(17)26(29)30)24(28)31-16-21(27)25(2)23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15,23H,16H2,1-2H3
InChIKeyPIXGXTBTABVPIZ-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.31
Rot. Bonds7

About [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 9405832) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID9405832
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-17-10-9-15-20(22(17)26(29)30)24(28)31-16-21(27)25(2)23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15,23H,16H2,1-2H3
InChIKeyPIXGXTBTABVPIZ-UHFFFAOYSA-N
XLogP4.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.31
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-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-nitrobenzoate
CID 16278295
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
CID 2619559
Benzyl 1-(2-nitrobenzoyl)prolinate
CID 2966812
5-Nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 5172057
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-anilinobenzoate
CID 5186521
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270

Frequently Asked Questions

What is the IUPAC name of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 9405832) is [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is PIXGXTBTABVPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-17-10-9-15-20(22(17)26(29)30)24(28)31-16-21(27)25(2)23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15,23H,16H2,1-2H3.
What are the key properties of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 9405832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).