2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide

C23H30N4O4 — CID 56542755

IUPAC2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(Cc2ccccc2)C(C)CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30N4O4/c1-18-8-9-21(14-22(18)27(29)30)24-23(28)17-26(16-20-6-4-3-5-7-20)19(2)15-25-10-12-31-13-11-25/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,24,28)
InChIKeyXLWCTBHFPLHVOU-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.06
Rot. Bonds9

About 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide

2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 56542755) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID56542755
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(Cc2ccccc2)C(C)CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30N4O4/c1-18-8-9-21(14-22(18)27(29)30)24-23(28)17-26(16-20-6-4-3-5-7-20)19(2)15-25-10-12-31-13-11-25/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,24,28)
InChIKeyXLWCTBHFPLHVOU-UHFFFAOYSA-N
XLogP3.06
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.06
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

2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 56570018
3-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 56542624
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(1-phenylethyl)acetamide
CID 56542719
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 56542784
3-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(3-chloro-4-cyanophenyl)propanamide
CID 56570185
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 56570050
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-methyl-N-(1-phenylethyl)acetamide
CID 56542974
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46594715
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-benzyl-5-methyl-N-(1-morpholin-4-ylpropan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 56500963
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]ethanone
CID 56569851

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide (CID 56542755) is 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN(Cc2ccccc2)C(C)CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is XLWCTBHFPLHVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-18-8-9-21(14-22(18)27(29)30)24-23(28)17-26(16-20-6-4-3-5-7-20)19(2)15-25-10-12-31-13-11-25/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,24,28).
What are the key properties of 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 56542755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).