3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride

C18H29ClN2O4S — CID 119753738

IUPAC3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-20(18(21)14-6-3-7-15(19)12-14)10-5-11-24-16-8-4-9-17(13-16)25(2,22)23;/h4,8-9,13-15H,3,5-7,10-12,19H2,1-2H3;1H
InChIKeyMCLWDDJZYQGYKR-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.26
Rot. Bonds7

About 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119753738) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119753738
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-20(18(21)14-6-3-7-15(19)12-14)10-5-11-24-16-8-4-9-17(13-16)25(2,22)23;/h4,8-9,13-15H,3,5-7,10-12,19H2,1-2H3;1H
InChIKeyMCLWDDJZYQGYKR-UHFFFAOYSA-N
XLogP2.26
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.26
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

3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
3-amino-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119731934
3-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylcyclohexane-1-carboxamide
CID 119820809
trans-(1R,3R)-3-amino-N-methyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 97123271
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119306128
cis-(1S,3R)-3-hydroxy-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide
CID 91777791
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
CID 119753730
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
3-amino-N-methyl-N-(4-phenylbutyl)cyclohexane-1-carboxamide;hydrochloride
CID 119733701
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119695438

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride (CID 119753738) is 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride is CN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)C1CCCC(N)C1.Cl.
What is the InChIKey of 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is MCLWDDJZYQGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-20(18(21)14-6-3-7-15(19)12-14)10-5-11-24-16-8-4-9-17(13-16)25(2,22)23;/h4,8-9,13-15H,3,5-7,10-12,19H2,1-2H3;1H.
What are the key properties of 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119753738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).