(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride

C13H22Cl3N3O2 — CID 119900805

IUPAC(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCOc1ccc(Cl)cn1.Cl.Cl
InChIInChI=1S/C13H20ClN3O2.2ClH/c1-9(2)7-11(15)13(18)16-5-6-19-12-4-3-10(14)8-17-12;;/h3-4,8-9,11H,5-7,15H2,1-2H3,(H,16,18);2*1H/t11-;;/m0../s1
InChIKeyPKTVOMBWMBZFLM-IDMXKUIJSA-N
MW358.70 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119900805) has the molecular formula C13H22Cl3N3O2 and a molecular weight of 358.70 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride
PubChem CID119900805
Molecular FormulaC13H22Cl3N3O2
Molecular Weight358.70 g/mol
Exact Mass357.08
IUPAC Name(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCOc1ccc(Cl)cn1.Cl.Cl
InChIInChI=1S/C13H20ClN3O2.2ClH/c1-9(2)7-11(15)13(18)16-5-6-19-12-4-3-10(14)8-17-12;;/h3-4,8-9,11H,5-7,15H2,1-2H3,(H,16,18);2*1H/t11-;;/m0../s1
InChIKeyPKTVOMBWMBZFLM-IDMXKUIJSA-N
XLogP2.45
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylbutanamide;dihydrochloride
CID 120504370
3-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylbutanamide
CID 120504371
(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-4-methylpentanamide;hydrochloride
CID 119735014
2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylpropanamide
CID 119900750
4-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-methoxybutanamide;dihydrochloride
CID 120597522
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-4-methylpentanamide
CID 110482461
4-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-methoxybutanamide
CID 120597523
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylpropan-1-amine
CID 115876783
7-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]heptanamide;dihydrochloride
CID 119900741
(2S)-2-amino-4-methyl-N-(2-naphthalen-1-yloxyethyl)pentanamide
CID 119738781
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2,6-difluorobenzamide
CID 129392827
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119900787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride (CID 119900805) is (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)NCCOc1ccc(Cl)cn1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is PKTVOMBWMBZFLM-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H20ClN3O2.2ClH/c1-9(2)7-11(15)13(18)16-5-6-19-12-4-3-10(14)8-17-12;;/h3-4,8-9,11H,5-7,15H2,1-2H3,(H,16,18);2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 358.70 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119900805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).