2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

C19H20N4O4 — CID 55628443

IUPAC2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C19H20N4O4/c1-13(22(2)12-15-6-4-5-14(9-15)11-20)19(24)21-17-10-16(23(25)26)7-8-18(17)27-3/h4-10,13H,12H2,1-3H3,(H,21,24)
InChIKeyJKRUYVNQJFOILD-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.93
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 55628443) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID55628443
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C19H20N4O4/c1-13(22(2)12-15-6-4-5-14(9-15)11-20)19(24)21-17-10-16(23(25)26)7-8-18(17)27-3/h4-10,13H,12H2,1-3H3,(H,21,24)
InChIKeyJKRUYVNQJFOILD-UHFFFAOYSA-N
XLogP2.93
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.93
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

(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
(2R)-N-(3-cyanophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432176
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
(2R)-2-(2-cyanophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2565716
(2S)-N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27205425
3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 55628443) is 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is JKRUYVNQJFOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13(22(2)12-15-6-4-5-14(9-15)11-20)19(24)21-17-10-16(23(25)26)7-8-18(17)27-3/h4-10,13H,12H2,1-3H3,(H,21,24).
What are the key properties of 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 368.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 55628443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).