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

C18H25Cl2N3O3 — CID 119893859

IUPAC(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride
SMILESCOc1ccc(Oc2ccc(NC(=O)[C@@H](N)CC(C)C)cn2)cc1.Cl.Cl
InChIInChI=1S/C18H23N3O3.2ClH/c1-12(2)10-16(19)18(22)21-13-4-9-17(20-11-13)24-15-7-5-14(23-3)6-8-15;;/h4-9,11-12,16H,10,19H2,1-3H3,(H,21,22);2*1H/t16-;;/m0../s1
InChIKeyRWNLDSYRWNZHPO-SQKCAUCHSA-N
MW402.32 g/mol
LogP4.04
Rot. Bonds7

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

(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119893859) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride
PubChem CID119893859
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride
SMILESCOc1ccc(Oc2ccc(NC(=O)[C@@H](N)CC(C)C)cn2)cc1.Cl.Cl
InChIInChI=1S/C18H23N3O3.2ClH/c1-12(2)10-16(19)18(22)21-13-4-9-17(20-11-13)24-15-7-5-14(23-3)6-8-15;;/h4-9,11-12,16H,10,19H2,1-3H3,(H,21,22);2*1H/t16-;;/m0../s1
InChIKeyRWNLDSYRWNZHPO-SQKCAUCHSA-N
XLogP4.04
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide
CID 119849184
3-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]butanamide;dihydrochloride
CID 119893847
N-[6-(4-methoxyphenoxy)-3-pyridinyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119893837
2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801081
(2S)-2-amino-4-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pentanamide
CID 61156174
(2S)-2-amino-N-(6-methoxy-3-pyridinyl)butanamide
CID 79025042
2-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methylpentanamide
CID 119849108
2-amino-3-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide;dihydrochloride
CID 119849169
(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
3-amino-2-methyl-N-(6-phenoxy-3-pyridinyl)butanamide
CID 120502960
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
1-(4-methoxyphenyl)-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 42691260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride (CID 119893859) is (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride is COc1ccc(Oc2ccc(NC(=O)[C@@H](N)CC(C)C)cn2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is RWNLDSYRWNZHPO-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H23N3O3.2ClH/c1-12(2)10-16(19)18(22)21-13-4-9-17(20-11-13)24-15-7-5-14(23-3)6-8-15;;/h4-9,11-12,16H,10,19H2,1-3H3,(H,21,22);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 402.32 g/mol, XLogP of 4.04, 7 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-(4-methoxyphenoxy)-3-pyridinyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119893859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).