(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride

C19H27Cl2N3O3 — CID 119892776

IUPAC(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCOc1cccc(Oc2ncccc2CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C19H25N3O3.2ClH/c1-19(2,3)16(20)17(23)22-12-13-7-6-10-21-18(13)25-15-9-5-8-14(11-15)24-4;;/h5-11,16H,12,20H2,1-4H3,(H,22,23);2*1H/t16-;;/m1../s1
InChIKeyDXHAZXVNIXXMOZ-GGMCWBHBSA-N
MW416.35 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119892776) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119892776
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Name(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCOc1cccc(Oc2ncccc2CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C19H25N3O3.2ClH/c1-19(2,3)16(20)17(23)22-12-13-7-6-10-21-18(13)25-15-9-5-8-14(11-15)24-4;;/h5-11,16H,12,20H2,1-4H3,(H,22,23);2*1H/t16-;;/m1../s1
InChIKeyDXHAZXVNIXXMOZ-GGMCWBHBSA-N
XLogP3.72
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]butanamide
CID 119852317
N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119892786
3-amino-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 56738760
(2S)-2-amino-3-hydroxy-N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]propanamide
CID 56741172
(2S)-3-amino-2-methyl-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 95211503
3-amino-2-methyl-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 56752710
(2R)-2-amino-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 79012949
(2S)-2-[(3-methoxyphenyl)methoxy]-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94024629
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119892797
(2S)-2-hydroxy-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 95227912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119892776) is (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride is COc1cccc(Oc2ncccc2CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is DXHAZXVNIXXMOZ-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H25N3O3.2ClH/c1-19(2,3)16(20)17(23)22-12-13-7-6-10-21-18(13)25-15-9-5-8-14(11-15)24-4;;/h5-11,16H,12,20H2,1-4H3,(H,22,23);2*1H/t16-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 416.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119892776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).