3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide

C15H21N3O4 — CID 111423401

IUPAC3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESC=CCN(CCO)CCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21N3O4/c1-3-7-17(9-10-19)8-6-15(20)16-14-11-13(18(21)22)5-4-12(14)2/h3-5,11,19H,1,6-10H2,2H3,(H,16,20)
InChIKeyGIOVGLYPLSHTGF-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.71
Rot. Bonds9

About 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide

3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 111423401) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID111423401
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESC=CCN(CCO)CCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21N3O4/c1-3-7-17(9-10-19)8-6-15(20)16-14-11-13(18(21)22)5-4-12(14)2/h3-5,11,19H,1,6-10H2,2H3,(H,16,20)
InChIKeyGIOVGLYPLSHTGF-UHFFFAOYSA-N
XLogP1.71
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 111423304
N-(4-bromo-2-fluorophenyl)-3-[2-hydroxyethyl(prop-2-enyl)amino]propanamide
CID 111423200
3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 86917891
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
3-(2-chlorophenyl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 17178933
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide (CID 111423401) is 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide is C=CCN(CCO)CCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is GIOVGLYPLSHTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-7-17(9-10-19)8-6-15(20)16-14-11-13(18(21)22)5-4-12(14)2/h3-5,11,19H,1,6-10H2,2H3,(H,16,20).
What are the key properties of 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide?
3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 307.35 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 111423401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).