N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H27N3O5 — CID 8504329

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O5/c1-15-6-4-8-20(17(15)3)24-22(27)14-25(13-19-7-5-11-31-19)23(28)18-9-10-21(26(29)30)16(2)12-18/h4,6,8-10,12,19H,5,7,11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyKXPYHNSHIKLXBG-LJQANCHMSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds7

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 8504329) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID8504329
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O5/c1-15-6-4-8-20(17(15)3)24-22(27)14-25(13-19-7-5-11-31-19)23(28)18-9-10-21(26(29)30)16(2)12-18/h4,6,8-10,12,19H,5,7,11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyKXPYHNSHIKLXBG-LJQANCHMSA-N
XLogP3.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55380619
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 7225517
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55331652
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 8001195
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 78873041
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5145350
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 55352557

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 8504329) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KXPYHNSHIKLXBG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15-6-4-8-20(17(15)3)24-22(27)14-25(13-19-7-5-11-31-19)23(28)18-9-10-21(26(29)30)16(2)12-18/h4,6,8-10,12,19H,5,7,11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8504329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).