(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride

C19H27Cl2N3O3 — CID 119847644

IUPAC(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
SMILESCOc1cccc(Oc2ccc(CNC(=O)[C@@H](N)CC(C)C)cn2)c1.Cl.Cl
InChIInChI=1S/C19H25N3O3.2ClH/c1-13(2)9-17(20)19(23)22-12-14-7-8-18(21-11-14)25-16-6-4-5-15(10-16)24-3;;/h4-8,10-11,13,17H,9,12,20H2,1-3H3,(H,22,23);2*1H/t17-;;/m0../s1
InChIKeyIHNUINCEQRVKIP-RMRYJAPISA-N
MW416.35 g/mol
LogP3.72
Rot. Bonds8

About (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119847644) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
PubChem CID119847644
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Name(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
SMILESCOc1cccc(Oc2ccc(CNC(=O)[C@@H](N)CC(C)C)cn2)c1.Cl.Cl
InChIInChI=1S/C19H25N3O3.2ClH/c1-13(2)9-17(20)19(23)22-12-14-7-8-18(21-11-14)25-16-6-4-5-15(10-16)24-3;;/h4-8,10-11,13,17H,9,12,20H2,1-3H3,(H,22,23);2*1H/t17-;;/m0../s1
InChIKeyIHNUINCEQRVKIP-RMRYJAPISA-N
XLogP3.72
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide
CID 119870375
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide
CID 120797996
1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
CID 94055158
1-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119847608
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178537
(2S)-2-amino-N-[(6-phenoxy-3-pyridinyl)methyl]butanamide
CID 119872275
3-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119870364
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride
CID 119893859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride (CID 119847644) is (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride is COc1cccc(Oc2ccc(CNC(=O)[C@@H](N)CC(C)C)cn2)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is IHNUINCEQRVKIP-RMRYJAPISA-N. The full InChI is InChI=1S/C19H25N3O3.2ClH/c1-13(2)9-17(20)19(23)22-12-14-7-8-18(21-11-14)25-16-6-4-5-15(10-16)24-3;;/h4-8,10-11,13,17H,9,12,20H2,1-3H3,(H,22,23);2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 416.35 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).