N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide

C16H19N3O3S — CID 18161703

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-11-6-4-7-12(15(11)19(21)22)16(20)17-10-13(18(2)3)14-8-5-9-23-14/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyYMWZADVXLJEYGI-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide (PubChem CID 18161703) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide
PubChem CID18161703
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-11-6-4-7-12(15(11)19(21)22)16(20)17-10-13(18(2)3)14-8-5-9-23-14/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyYMWZADVXLJEYGI-UHFFFAOYSA-N
XLogP3.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.00
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-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
2-bromo-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 8504392
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-fluorobenzamide
CID 18161749
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-propan-2-ylsulfanylbenzamide
CID 78772713
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylfuran-3-carboxamide
CID 35058132
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide (CID 18161703) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide?
The InChIKey is YMWZADVXLJEYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-6-4-7-12(15(11)19(21)22)16(20)17-10-13(18(2)3)14-8-5-9-23-14/h4-9,13H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide has a molecular weight of 333.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 18161703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).