1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine

C22H34N4O — CID 128971263

IUPAC1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
SMILESCCN1CCC[C@@H](CN(C)Cc2ccc(COC)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H34N4O/c1-5-26-12-6-7-20(22(26)21-13-23-25(3)16-21)15-24(2)14-18-8-10-19(11-9-18)17-27-4/h8-11,13,16,20,22H,5-7,12,14-15,17H2,1-4H3/t20-,22+/m0/s1
InChIKeyBYXIZQVJYISJNI-RBBKRZOGSA-N
MW370.54 g/mol
LogP3.47
Rot. Bonds8

About 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine

1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine (PubChem CID 128971263) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
PubChem CID128971263
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
SMILESCCN1CCC[C@@H](CN(C)Cc2ccc(COC)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H34N4O/c1-5-26-12-6-7-20(22(26)21-13-23-25(3)16-21)15-24(2)14-18-8-10-19(11-9-18)17-27-4/h8-11,13,16,20,22H,5-7,12,14-15,17H2,1-4H3/t20-,22+/m0/s1
InChIKeyBYXIZQVJYISJNI-RBBKRZOGSA-N
XLogP3.47
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 128999095
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 128998863
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128966899
N-[(6-ethoxy-2-pyridinyl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 129007334
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 128992412
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)methanamine
CID 128998835
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine
CID 129007804
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 128967562
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128968536
N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128998061
1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
CID 128968896

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine (CID 128971263) is 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine is CCN1CCC[C@@H](CN(C)Cc2ccc(COC)cc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine?
The InChIKey is BYXIZQVJYISJNI-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H34N4O/c1-5-26-12-6-7-20(22(26)21-13-23-25(3)16-21)15-24(2)14-18-8-10-19(11-9-18)17-27-4/h8-11,13,16,20,22H,5-7,12,14-15,17H2,1-4H3/t20-,22+/m0/s1.
What are the key properties of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine?
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine has a molecular weight of 370.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine is sourced from PubChem (CID 128971263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).