2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride

C19H25ClN2O4S — CID 119753730

IUPAC2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
SMILESCN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-21(19(22)13-15-7-9-16(20)10-8-15)11-4-12-25-17-5-3-6-18(14-17)26(2,23)24;/h3,5-10,14H,4,11-13,20H2,1-2H3;1H
InChIKeyPVAYRNAEDGVOFL-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.56
Rot. Bonds8

About 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride

2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride (PubChem CID 119753730) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
PubChem CID119753730
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
SMILESCN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-21(19(22)13-15-7-9-16(20)10-8-15)11-4-12-25-17-5-3-6-18(14-17)26(2,23)24;/h3,5-10,14H,4,11-13,20H2,1-2H3;1H
InChIKeyPVAYRNAEDGVOFL-UHFFFAOYSA-N
XLogP2.56
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride
CID 119820802
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119753738
2-(4-aminophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 119695381
N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119306128
4-methoxy-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]piperidine-4-carboxamide;hydrochloride
CID 119753760
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride (CID 119753730) is 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride is CN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)Cc1ccc(N)cc1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride?
The InChIKey is PVAYRNAEDGVOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.ClH/c1-21(19(22)13-15-7-9-16(20)10-8-15)11-4-12-25-17-5-3-6-18(14-17)26(2,23)24;/h3,5-10,14H,4,11-13,20H2,1-2H3;1H.
What are the key properties of 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride is sourced from PubChem (CID 119753730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).