3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride

C24H36Cl2N2O2S — CID 18538584

IUPAC3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
SMILESCc1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1C.Cl.Cl
InChIInChI=1S/C24H34N2O2S.2ClH/c1-19-5-8-23(17-20(19)2)25-13-4-14-26-15-11-22(12-16-26)18-21-6-9-24(10-7-21)29(3,27)28;;/h5-10,17,22,25H,4,11-16,18H2,1-3H3;2*1H
InChIKeyNHMUZIVVGQYEHK-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.31
Rot. Bonds8

About 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride

3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride (PubChem CID 18538584) has the molecular formula C24H36Cl2N2O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
PubChem CID18538584
Molecular FormulaC24H36Cl2N2O2S
Molecular Weight487.54 g/mol
Exact Mass486.19
IUPAC Name3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
SMILESCc1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1C.Cl.Cl
InChIInChI=1S/C24H34N2O2S.2ClH/c1-19-5-8-23(17-20(19)2)25-13-4-14-26-15-11-22(12-16-26)18-21-6-9-24(10-7-21)29(3,27)28;;/h5-10,17,22,25H,4,11-16,18H2,1-3H3;2*1H
InChIKeyNHMUZIVVGQYEHK-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
CID 18539013
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
CID 70100793
ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate
CID 139986522
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
CID 110826840
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane
CID 159012380

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The IUPAC name of 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride (CID 18538584) is 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride.
What is the SMILES notation for 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The canonical SMILES for 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride is Cc1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1C.Cl.Cl.
What is the InChIKey of 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The InChIKey is NHMUZIVVGQYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S.2ClH/c1-19-5-8-23(17-20(19)2)25-13-4-14-26-15-11-22(12-16-26)18-21-6-9-24(10-7-21)29(3,27)28;;/h5-10,17,22,25H,4,11-16,18H2,1-3H3;2*1H.
What are the key properties of 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride has a molecular weight of 487.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride is sourced from PubChem (CID 18538584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).