4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide

C21H20N2O4S — CID 9166650

IUPAC4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-27-20-10-9-17(14-19(20)23(25)26)21(24)22(15-18-8-5-13-28-18)12-11-16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3
InChIKeyXZODKEOXQSEQRU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.55
Rot. Bonds8

About 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide

4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 9166650) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID9166650
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-27-20-10-9-17(14-19(20)23(25)26)21(24)22(15-18-8-5-13-28-18)12-11-16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3
InChIKeyXZODKEOXQSEQRU-UHFFFAOYSA-N
XLogP4.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.55
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

4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
2-(4-acetyl-2-methoxyphenoxy)-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 8808291
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
CID 4689455
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 39911879
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
N-(2-methoxyethyl)-3-nitro-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 18121936
4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18121935

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 9166650) is 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is XZODKEOXQSEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-27-20-10-9-17(14-19(20)23(25)26)21(24)22(15-18-8-5-13-28-18)12-11-16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 396.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 9166650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).