N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide

C18H20ClN3O3 — CID 42910730

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(c2ccccc2Cl)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-12-13(8-6-10-16(12)22(24)25)18(23)20-11-17(21(2)3)14-7-4-5-9-15(14)19/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyJEKJSAMQHWIORV-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.59
Rot. Bonds6

About N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 42910730) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID42910730
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(c2ccccc2Cl)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-12-13(8-6-10-16(12)22(24)25)18(23)20-11-17(21(2)3)14-7-4-5-9-15(14)19/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyJEKJSAMQHWIORV-UHFFFAOYSA-N
XLogP3.59
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxybenzamide
CID 51866833
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
N-[2-(2-chlorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90623723
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
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
2-bromo-N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 8916135
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 112772394
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide (CID 42910730) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC(c2ccccc2Cl)N(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is JEKJSAMQHWIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-13(8-6-10-16(12)22(24)25)18(23)20-11-17(21(2)3)14-7-4-5-9-15(14)19/h4-10,17H,11H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 361.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 42910730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).