2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide

C19H21N3O3 — CID 47077907

IUPAC2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1c(C)cccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-12-21(13-16-9-5-4-6-10-16)14-18(23)20-19-15(2)8-7-11-17(19)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23)
InChIKeyLKFPJBDLYRVYRF-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.53
Rot. Bonds8

About 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide

2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 47077907) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID47077907
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1c(C)cccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-12-21(13-16-9-5-4-6-10-16)14-18(23)20-19-15(2)8-7-11-17(19)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23)
InChIKeyLKFPJBDLYRVYRF-UHFFFAOYSA-N
XLogP3.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8964424
2-[[2-[benzyl(prop-2-enyl)amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 35165066
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9251378
N-methyl-4-[[methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9123048
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
2-[benzyl(prop-2-enyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 35164000
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 47077887

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide (CID 47077907) is 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide is C=CCN(CC(=O)Nc1c(C)cccc1[N+](=O)[O-])Cc1ccccc1.
What is the InChIKey of 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is LKFPJBDLYRVYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-12-21(13-16-9-5-4-6-10-16)14-18(23)20-19-15(2)8-7-11-17(19)22(24)25/h3-11H,1,12-14H2,2H3,(H,20,23).
What are the key properties of 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 47077907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).