N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide

C21H20N2O5S — CID 8699994

IUPACN-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-27-19-10-4-2-7-16(19)13-22(14-17-8-6-12-29-17)21(24)15-28-20-11-5-3-9-18(20)23(25)26/h2-12H,13-15H2,1H3
InChIKeyXOZZRAYAJMBKTO-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.27
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide

N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8699994) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID8699994
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-27-19-10-4-2-7-16(19)13-22(14-17-8-6-12-29-17)21(24)15-28-20-11-5-3-9-18(20)23(25)26/h2-12H,13-15H2,1H3
InChIKeyXOZZRAYAJMBKTO-UHFFFAOYSA-N
XLogP4.27
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methyl]-3-(2-nitroanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 24627559
2-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 119268849
3-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 119268847
N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 119685026
N-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 134034593
2-[ethyl-[2-(2-nitrophenoxy)acetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8960861
2-(cyclopropylmethylamino)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 119685030
2-ethyl-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 112795027
2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 112795014
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 60546547
6-acetamido-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)hexanamide
CID 55332875
N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55366693

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide (CID 8699994) is N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide is COc1ccccc1CN(Cc1cccs1)C(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XOZZRAYAJMBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-27-19-10-4-2-7-16(19)13-22(14-17-8-6-12-29-17)21(24)15-28-20-11-5-3-9-18(20)23(25)26/h2-12H,13-15H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 412.47 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8699994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).