N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine

C20H30N4O — CID 128966899

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
SMILESCOc1ccc(CN(C)C[C@@H]2CCCN(C)[C@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C20H30N4O/c1-22(13-16-7-9-19(25-4)10-8-16)14-17-6-5-11-23(2)20(17)18-12-21-24(3)15-18/h7-10,12,15,17,20H,5-6,11,13-14H2,1-4H3/t17-,20+/m0/s1
InChIKeyAPOHXWASJXBMAT-FXAWDEMLSA-N
MW342.49 g/mol
LogP2.94
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine

N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine (PubChem CID 128966899) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
PubChem CID128966899
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
SMILESCOc1ccc(CN(C)C[C@@H]2CCCN(C)[C@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C20H30N4O/c1-22(13-16-7-9-19(25-4)10-8-16)14-17-6-5-11-23(2)20(17)18-12-21-24(3)15-18/h7-10,12,15,17,20H,5-6,11,13-14H2,1-4H3/t17-,20+/m0/s1
InChIKeyAPOHXWASJXBMAT-FXAWDEMLSA-N
XLogP2.94
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine (CID 128966899) is N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine is COc1ccc(CN(C)C[C@@H]2CCCN(C)[C@H]2c2cnn(C)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The InChIKey is APOHXWASJXBMAT-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H30N4O/c1-22(13-16-7-9-19(25-4)10-8-16)14-17-6-5-11-23(2)20(17)18-12-21-24(3)15-18/h7-10,12,15,17,20H,5-6,11,13-14H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine has a molecular weight of 342.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine is sourced from PubChem (CID 128966899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).