2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline

C20H33N3O3S — CID 59452961

IUPAC2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
SMILESCOc1cc(N2CCC(N3CCC(CCS(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C20H33N3O3S/c1-26-20-15-18(3-4-19(20)21)23-12-7-17(8-13-23)22-10-5-16(6-11-22)9-14-27(2,24)25/h3-4,15-17H,5-14,21H2,1-2H3
InChIKeyLQIAKFFSZQNDTQ-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.39
Rot. Bonds6

About 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline

2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline (PubChem CID 59452961) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
PubChem CID59452961
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
SMILESCOc1cc(N2CCC(N3CCC(CCS(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C20H33N3O3S/c1-26-20-15-18(3-4-19(20)21)23-12-7-17(8-13-23)22-10-5-16(6-11-22)9-14-27(2,24)25/h3-4,15-17H,5-14,21H2,1-2H3
InChIKeyLQIAKFFSZQNDTQ-UHFFFAOYSA-N
XLogP2.39
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
CID 57416151
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
CID 68752102
4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-1-(2-fluoroethyl)piperazin-2-one
CID 59452779
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
2-methoxy-4-[4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
CID 77158182
2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
CID 66650024

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline?
The IUPAC name of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline (CID 59452961) is 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline?
The canonical SMILES for 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline is COc1cc(N2CCC(N3CCC(CCS(C)(=O)=O)CC3)CC2)ccc1N.
What is the InChIKey of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline?
The InChIKey is LQIAKFFSZQNDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-26-20-15-18(3-4-19(20)21)23-12-7-17(8-13-23)22-10-5-16(6-11-22)9-14-27(2,24)25/h3-4,15-17H,5-14,21H2,1-2H3.
What are the key properties of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline?
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline has a molecular weight of 395.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline is sourced from PubChem (CID 59452961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).