N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine

C24H38N4O — CID 25312003

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
SMILESCCn1nc(C)c(CN(C)C[C@@H]2CCCN(CCc3ccc(OC)cc3)C2)c1C
InChIInChI=1S/C24H38N4O/c1-6-28-20(3)24(19(2)25-28)18-26(4)16-22-8-7-14-27(17-22)15-13-21-9-11-23(29-5)12-10-21/h9-12,22H,6-8,13-18H2,1-5H3/t22-/m0/s1
InChIKeyLPZDVDUFTIKUKY-QFIPXVFZSA-N
MW398.60 g/mol
LogP3.91
Rot. Bonds9

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 25312003) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
PubChem CID25312003
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
SMILESCCn1nc(C)c(CN(C)C[C@@H]2CCCN(CCc3ccc(OC)cc3)C2)c1C
InChIInChI=1S/C24H38N4O/c1-6-28-20(3)24(19(2)25-28)18-26(4)16-22-8-7-14-27(17-22)15-13-21-9-11-23(29-5)12-10-21/h9-12,22H,6-8,13-18H2,1-5H3/t22-/m0/s1
InChIKeyLPZDVDUFTIKUKY-QFIPXVFZSA-N
XLogP3.91
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
N-[(1-ethylimidazol-2-yl)methyl]-1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42517995
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine
CID 45218202
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 42240373
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425
N-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyrazol-1-ylpropan-1-amine
CID 42286681

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine (CID 25312003) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine is CCn1nc(C)c(CN(C)C[C@@H]2CCCN(CCc3ccc(OC)cc3)C2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is LPZDVDUFTIKUKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H38N4O/c1-6-28-20(3)24(19(2)25-28)18-26(4)16-22-8-7-14-27(17-22)15-13-21-9-11-23(29-5)12-10-21/h9-12,22H,6-8,13-18H2,1-5H3/t22-/m0/s1.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 398.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25312003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).