2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline

C20H26N2O2S — CID 167753969

IUPAC2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline
SMILESCc1c(NCc2ccc(N3CCCCC3)cc2)cccc1S(C)(=O)=O
InChIInChI=1S/C20H26N2O2S/c1-16-19(7-6-8-20(16)25(2,23)24)21-15-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3
InChIKeyWQPLSHVNEJFOAY-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.00
Rot. Bonds5

About 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline

2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline (PubChem CID 167753969) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline
PubChem CID167753969
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline
SMILESCc1c(NCc2ccc(N3CCCCC3)cc2)cccc1S(C)(=O)=O
InChIInChI=1S/C20H26N2O2S/c1-16-19(7-6-8-20(16)25(2,23)24)21-15-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3
InChIKeyWQPLSHVNEJFOAY-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
2-methoxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43757794
[2-[(4-pyrrolidin-1-ylphenyl)methylamino]phenyl]methanol
CID 43790512
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]pyridin-3-amine
CID 104819734
3,5-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazol-4-amine
CID 43547187
2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 107630649
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43782444
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 110405080
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline (CID 167753969) is 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline is Cc1c(NCc2ccc(N3CCCCC3)cc2)cccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline?
The InChIKey is WQPLSHVNEJFOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-16-19(7-6-8-20(16)25(2,23)24)21-15-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3.
What are the key properties of 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline?
2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline has a molecular weight of 358.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 167753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).