2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride

C17H29ClN2O4S — CID 119957690

IUPAC2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCCC(C)Oc1cc(C)ccc1CNC(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C17H28N2O4S.ClH/c1-5-13(3)23-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-24(4,21)22;/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20);1H
InChIKeyXPLXHSBPPYURCO-UHFFFAOYSA-N
MW392.95 g/mol
LogP1.97
Rot. Bonds9

About 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119957690) has the molecular formula C17H29ClN2O4S and a molecular weight of 392.95 g/mol. Its IUPAC name is 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119957690
Molecular FormulaC17H29ClN2O4S
Molecular Weight392.95 g/mol
Exact Mass392.15
IUPAC Name2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCCC(C)Oc1cc(C)ccc1CNC(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C17H28N2O4S.ClH/c1-5-13(3)23-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-24(4,21)22;/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20);1H
InChIKeyXPLXHSBPPYURCO-UHFFFAOYSA-N
XLogP1.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120992363
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119957684
2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
CID 119957687
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]pentanamide
CID 120563702
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120795636
2-amino-N-[2-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119956607
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]butanamide
CID 119339581
3-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119811561
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
2-amino-3-methoxy-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 120992441
2-amino-N-[(2,4-dimethylphenyl)methyl]pentanamide;hydrochloride
CID 119285242

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride (CID 119957690) is 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride is CCC(C)Oc1cc(C)ccc1CNC(=O)C(N)CCS(C)(=O)=O.Cl.
What is the InChIKey of 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is XPLXHSBPPYURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S.ClH/c1-5-13(3)23-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-24(4,21)22;/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20);1H.
What are the key properties of 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).