3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide

C21H25N3O3 — CID 66746036

IUPAC3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
SMILESCC(C)(COc1cccc(N)c1C#N)C(=O)NCCOCc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-21(2,15-27-19-10-6-9-18(23)17(19)13-22)20(25)24-11-12-26-14-16-7-4-3-5-8-16/h3-10H,11-12,14-15,23H2,1-2H3,(H,24,25)
InChIKeyFADOKFRWUVVHJD-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.88
Rot. Bonds9

About 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide

3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide (PubChem CID 66746036) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide.

Molecular Properties

Compound Name3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
PubChem CID66746036
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
SMILESCC(C)(COc1cccc(N)c1C#N)C(=O)NCCOCc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-21(2,15-27-19-10-6-9-18(23)17(19)13-22)20(25)24-11-12-26-14-16-7-4-3-5-8-16/h3-10H,11-12,14-15,23H2,1-2H3,(H,24,25)
InChIKeyFADOKFRWUVVHJD-UHFFFAOYSA-N
XLogP2.88
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 158310989
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
CID 67400011
3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
CID 21014626
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
CID 56980512
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide?
The IUPAC name of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide (CID 66746036) is 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide.
What is the SMILES notation for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide?
The canonical SMILES for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide is CC(C)(COc1cccc(N)c1C#N)C(=O)NCCOCc1ccccc1.
What is the InChIKey of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide?
The InChIKey is FADOKFRWUVVHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,15-27-19-10-6-9-18(23)17(19)13-22)20(25)24-11-12-26-14-16-7-4-3-5-8-16/h3-10H,11-12,14-15,23H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide?
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide is sourced from PubChem (CID 66746036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).