N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride

C21H30ClN3O3S — CID 19696613

IUPACN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16;/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3;1H
InChIKeyWVCMEULEFXFFEY-UHFFFAOYSA-N
MW440.01 g/mol
LogP3.10
Rot. Bonds7

About N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride

N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride (PubChem CID 19696613) has the molecular formula C21H30ClN3O3S and a molecular weight of 440.01 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
PubChem CID19696613
Molecular FormulaC21H30ClN3O3S
Molecular Weight440.01 g/mol
Exact Mass439.17
IUPAC NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16;/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3;1H
InChIKeyWVCMEULEFXFFEY-UHFFFAOYSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride (CID 19696613) is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride is COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1.Cl.
What is the InChIKey of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride?
The InChIKey is WVCMEULEFXFFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.ClH/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16;/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3;1H.
What are the key properties of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride?
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 19696613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).