2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide

C19H21N3O4 — CID 9168252

IUPAC2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-3-12-26-18-10-4-15(5-11-18)13-21(2)14-19(23)20-16-6-8-17(9-7-16)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23)
InChIKeyUUASVMXIGUZGJH-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.23
Rot. Bonds9

About 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide

2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide (PubChem CID 9168252) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
PubChem CID9168252
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-3-12-26-18-10-4-15(5-11-18)13-21(2)14-19(23)20-16-6-8-17(9-7-16)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23)
InChIKeyUUASVMXIGUZGJH-UHFFFAOYSA-N
XLogP3.23
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 9167533
N-(2,3-dihydro-1H-inden-5-yl)-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
CID 2527490
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(4-nitrophenyl)acetamide
CID 4824875
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
ethyl N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]carbamate
CID 9167602
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9168228
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 27204439
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide (CID 9168252) is 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide is C=CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide?
The InChIKey is UUASVMXIGUZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-12-26-18-10-4-15(5-11-18)13-21(2)14-19(23)20-16-6-8-17(9-7-16)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23).
What are the key properties of 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide?
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide has a molecular weight of 355.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 9168252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).