N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

C20H24ClN3O6 — CID 25489476

IUPACN-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H24ClN3O6/c1-23(2)15(12-8-6-7-9-14(12)21)11-22-20(25)13-10-16(28-3)18(29-4)19(30-5)17(13)24(26)27/h6-10,15H,11H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyCBSKMPLAGNQNKN-OAHLLOKOSA-N
MW437.88 g/mol
LogP3.31
Rot. Bonds9

About N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 25489476) has the molecular formula C20H24ClN3O6 and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID25489476
Molecular FormulaC20H24ClN3O6
Molecular Weight437.88 g/mol
Exact Mass437.14
IUPAC NameN-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H24ClN3O6/c1-23(2)15(12-8-6-7-9-14(12)21)11-22-20(25)13-10-16(28-3)18(29-4)19(30-5)17(13)24(26)27/h6-10,15H,11H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyCBSKMPLAGNQNKN-OAHLLOKOSA-N
XLogP3.31
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8916173
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 112772394
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25494157
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 97249293
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 25489476) is N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is CBSKMPLAGNQNKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24ClN3O6/c1-23(2)15(12-8-6-7-9-14(12)21)11-22-20(25)13-10-16(28-3)18(29-4)19(30-5)17(13)24(26)27/h6-10,15H,11H2,1-5H3,(H,22,25)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 437.88 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 25489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).