3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide

C23H38N4O4 — CID 158310989

IUPAC3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)(C)CO.CC(C)NC(=O)C(C)(C)COc1cccc(N)c1C#N
InChIInChI=1S/C15H21N3O2.C8H17NO2/c1-10(2)18-14(19)15(3,4)9-20-13-7-5-6-12(17)11(13)8-16;1-6(2)9-7(11)8(3,4)5-10/h5-7,10H,9,17H2,1-4H3,(H,18,19);6,10H,5H2,1-4H3,(H,9,11)
InChIKeyGNRGDNVXRWTOEF-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.60
Rot. Bonds8

About 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide

3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide (PubChem CID 158310989) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
PubChem CID158310989
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)(C)CO.CC(C)NC(=O)C(C)(C)COc1cccc(N)c1C#N
InChIInChI=1S/C15H21N3O2.C8H17NO2/c1-10(2)18-14(19)15(3,4)9-20-13-7-5-6-12(17)11(13)8-16;1-6(2)9-7(11)8(3,4)5-10/h5-7,10H,9,17H2,1-4H3,(H,18,19);6,10H,5H2,1-4H3,(H,9,11)
InChIKeyGNRGDNVXRWTOEF-UHFFFAOYSA-N
XLogP2.60
TPSA137.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-phenylmethoxyethyl)propanamide
CID 66746036
3-(4-amino-2-methylquinolin-5-yl)oxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 122414021
2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
CID 67400011
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
2-amino-6-[(2R)-2-aminopropoxy]benzonitrile
CID 66746385
tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate
CID 90372614
2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
CID 69055287
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
2-amino-6-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 107341681
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide (CID 158310989) is 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)(C)CO.CC(C)NC(=O)C(C)(C)COc1cccc(N)c1C#N.
What is the InChIKey of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide?
The InChIKey is GNRGDNVXRWTOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C8H17NO2/c1-10(2)18-14(19)15(3,4)9-20-13-7-5-6-12(17)11(13)8-16;1-6(2)9-7(11)8(3,4)5-10/h5-7,10H,9,17H2,1-4H3,(H,18,19);6,10H,5H2,1-4H3,(H,9,11).
What are the key properties of 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide?
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide has a molecular weight of 434.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 158310989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).