4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride

C18H25Cl2N3O5S — CID 120597184

IUPAC4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C18H23N3O5S.2ClH/c1-25-15(11-19)10-17(22)21-12-13-5-4-8-20-18(13)26-14-6-3-7-16(9-14)27(2,23)24;;/h3-9,15H,10-12,19H2,1-2H3,(H,21,22);2*1H
InChIKeyNUUZOEPSMUUFFI-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.10
Rot. Bonds9

About 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride

4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride (PubChem CID 120597184) has the molecular formula C18H25Cl2N3O5S and a molecular weight of 466.39 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
PubChem CID120597184
Molecular FormulaC18H25Cl2N3O5S
Molecular Weight466.39 g/mol
Exact Mass465.09
IUPAC Name4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C18H23N3O5S.2ClH/c1-25-15(11-19)10-17(22)21-12-13-5-4-8-20-18(13)26-14-6-3-7-16(9-14)27(2,23)24;;/h3-9,15H,10-12,19H2,1-2H3,(H,21,22);2*1H
InChIKeyNUUZOEPSMUUFFI-UHFFFAOYSA-N
XLogP2.10
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride with MolForge

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Related Compounds

4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
2-(cyclopropylmethylamino)-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]acetamide
CID 119892827
N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119892844
(2S)-2-amino-N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119892776
3-amino-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 56738760
3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide
CID 146124282
N-[[2-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119892786
(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
4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride
CID 120592927
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylsulfonylbenzamide
CID 60553727
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride (CID 120597184) is 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride is COC(CN)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride?
The InChIKey is NUUZOEPSMUUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S.2ClH/c1-25-15(11-19)10-17(22)21-12-13-5-4-8-20-18(13)26-14-6-3-7-16(9-14)27(2,23)24;;/h3-9,15H,10-12,19H2,1-2H3,(H,21,22);2*1H.
What are the key properties of 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride?
4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride has a molecular weight of 466.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 120597184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).