2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride

C16H27ClN2O4S — CID 119306190

IUPAC2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-4-6-15(17)16(19)18(2)11-5-12-22-13-7-9-14(10-8-13)23(3,20)21;/h7-10,15H,4-6,11-12,17H2,1-3H3;1H
InChIKeyJTFHGXOUNZRQIB-UHFFFAOYSA-N
MW378.92 g/mol
LogP1.87
Rot. Bonds9

About 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride

2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride (PubChem CID 119306190) has the molecular formula C16H27ClN2O4S and a molecular weight of 378.92 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
PubChem CID119306190
Molecular FormulaC16H27ClN2O4S
Molecular Weight378.92 g/mol
Exact Mass378.14
IUPAC Name2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-4-6-15(17)16(19)18(2)11-5-12-22-13-7-9-14(10-8-13)23(3,20)21;/h7-10,15H,4-6,11-12,17H2,1-3H3;1H
InChIKeyJTFHGXOUNZRQIB-UHFFFAOYSA-N
XLogP1.87
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
2-amino-N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide
CID 119753811
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-2-phenylacetamide
CID 119306189
2-amino-N-methyl-4-methylsulfonyl-N-(3-phenoxypropyl)butanamide;hydrochloride
CID 119956686
2-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylpentanamide
CID 119344793
(2S)-2-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylpentanamide
CID 93367597
2-amino-N-methyl-N-[3-(2-methylphenoxy)propyl]pentanamide;hydrochloride
CID 119298347
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
5-amino-N,2-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]benzamide;hydrochloride
CID 120626191
2-amino-N-methyl-N-[3-(2-methylphenoxy)propyl]pentanamide
CID 119298348
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride (CID 119306190) is 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride is CCCC(N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The InChIKey is JTFHGXOUNZRQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S.ClH/c1-4-6-15(17)16(19)18(2)11-5-12-22-13-7-9-14(10-8-13)23(3,20)21;/h7-10,15H,4-6,11-12,17H2,1-3H3;1H.
What are the key properties of 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride has a molecular weight of 378.92 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride is sourced from PubChem (CID 119306190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).