N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate

C19H29N3O8 — CID 118725271

IUPACN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate
SMILESCC(C)(C)C(=O)NCCNCC(O)COc1ccccc1C#N.O.O=C(O)C(=O)O
InChIInChI=1S/C17H25N3O3.C2H2O4.H2O/c1-17(2,3)16(22)20-9-8-19-11-14(21)12-23-15-7-5-4-6-13(15)10-18;3-1(4)2(5)6;/h4-7,14,19,21H,8-9,11-12H2,1-3H3,(H,20,22);(H,3,4)(H,5,6);1H2
InChIKeyNVAKXUXCOXPDLT-UHFFFAOYSA-N
MW427.45 g/mol
LogP-0.62
Rot. Bonds8

About N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate

N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate (PubChem CID 118725271) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate
PubChem CID118725271
Molecular FormulaC19H29N3O8
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate
SMILESCC(C)(C)C(=O)NCCNCC(O)COc1ccccc1C#N.O.O=C(O)C(=O)O
InChIInChI=1S/C17H25N3O3.C2H2O4.H2O/c1-17(2,3)16(22)20-9-8-19-11-14(21)12-23-15-7-5-4-6-13(15)10-18;3-1(4)2(5)6;/h4-7,14,19,21H,8-9,11-12H2,1-3H3,(H,20,22);(H,3,4)(H,5,6);1H2
InChIKeyNVAKXUXCOXPDLT-UHFFFAOYSA-N
XLogP-0.62
TPSA200.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate?
The IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate (CID 118725271) is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate.
What is the SMILES notation for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate?
The canonical SMILES for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate is CC(C)(C)C(=O)NCCNCC(O)COc1ccccc1C#N.O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate?
The InChIKey is NVAKXUXCOXPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C2H2O4.H2O/c1-17(2,3)16(22)20-9-8-19-11-14(21)12-23-15-7-5-4-6-13(15)10-18;3-1(4)2(5)6;/h4-7,14,19,21H,8-9,11-12H2,1-3H3,(H,20,22);(H,3,4)(H,5,6);1H2.
What are the key properties of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate?
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate has a molecular weight of 427.45 g/mol, XLogP of -0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate is sourced from PubChem (CID 118725271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).