3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide

C21H25F2N3O5 — CID 55627992

IUPAC3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCCOc1cc(CN(C)CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O5/c1-4-30-19-12-15(5-8-18(19)31-21(22)23)13-25(3)10-9-20(27)24-17-7-6-16(26(28)29)11-14(17)2/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,24,27)
InChIKeyUHSYDEFUYQPOOS-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.36
Rot. Bonds11

About 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide

3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 55627992) has the molecular formula C21H25F2N3O5 and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID55627992
Molecular FormulaC21H25F2N3O5
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCCOc1cc(CN(C)CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O5/c1-4-30-19-12-15(5-8-18(19)31-21(22)23)13-25(3)10-9-20(27)24-17-7-6-16(26(28)29)11-14(17)2/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,24,27)
InChIKeyUHSYDEFUYQPOOS-UHFFFAOYSA-N
XLogP4.36
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
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

3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 47550721
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)propanamide
CID 46405979
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propan-1-ol
CID 51080580
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methylethane-1,2-diamine
CID 55104178
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-N-methylethanamine
CID 51078381
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-5-fluoro-N,2-dimethylbenzamide
CID 55612338
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide (CID 55627992) is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide is CCOc1cc(CN(C)CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is UHSYDEFUYQPOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O5/c1-4-30-19-12-15(5-8-18(19)31-21(22)23)13-25(3)10-9-20(27)24-17-7-6-16(26(28)29)11-14(17)2/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,24,27).
What are the key properties of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 437.44 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 55627992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).