1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine

C23H36N4O — CID 45245761

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCCC(CN(C)Cc3cnn(C(C)C)c3)C2)cc1
InChIInChI=1S/C23H36N4O/c1-19(2)27-18-22(14-24-27)16-25(3)15-21-6-5-12-26(17-21)13-11-20-7-9-23(28-4)10-8-20/h7-10,14,18-19,21H,5-6,11-13,15-17H2,1-4H3
InChIKeyTZLRGVZPTRHFDS-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.86
Rot. Bonds9

About 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 45245761) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID45245761
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCCC(CN(C)Cc3cnn(C(C)C)c3)C2)cc1
InChIInChI=1S/C23H36N4O/c1-19(2)27-18-22(14-24-27)16-25(3)15-21-6-5-12-26(17-21)13-11-20-7-9-23(28-4)10-8-20/h7-10,14,18-19,21H,5-6,11-13,15-17H2,1-4H3
InChIKeyTZLRGVZPTRHFDS-UHFFFAOYSA-N
XLogP3.86
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
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-[(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-(quinolin-8-ylmethyl)methanamine
CID 45168179
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine
CID 45218202
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 25312003
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 45245761) is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine is COc1ccc(CCN2CCCC(CN(C)Cc3cnn(C(C)C)c3)C2)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is TZLRGVZPTRHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-19(2)27-18-22(14-24-27)16-25(3)15-21-6-5-12-26(17-21)13-11-20-7-9-23(28-4)10-8-20/h7-10,14,18-19,21H,5-6,11-13,15-17H2,1-4H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 384.57 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 45245761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).