4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol

C23H31ClN2O2 — CID 42383425

IUPAC4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H31ClN2O2/c1-25(17-20-14-21(24)7-10-23(20)27)15-19-4-3-12-26(16-19)13-11-18-5-8-22(28-2)9-6-18/h5-10,14,19,27H,3-4,11-13,15-17H2,1-2H3/t19-/m1/s1
InChIKeySZSIGUSJAAIMHM-LJQANCHMSA-N
MW402.97 g/mol
LogP4.44
Rot. Bonds8

About 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol

4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol (PubChem CID 42383425) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
PubChem CID42383425
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H31ClN2O2/c1-25(17-20-14-21(24)7-10-23(20)27)15-19-4-3-12-26(16-19)13-11-18-5-8-22(28-2)9-6-18/h5-10,14,19,27H,3-4,11-13,15-17H2,1-2H3/t19-/m1/s1
InChIKeySZSIGUSJAAIMHM-LJQANCHMSA-N
XLogP4.44
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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
5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 42287648
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29258603
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-[(1-ethylimidazol-2-yl)methyl]-1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42517995
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol (CID 42383425) is 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol is COc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The InChIKey is SZSIGUSJAAIMHM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-25(17-20-14-21(24)7-10-23(20)27)15-19-4-3-12-26(16-19)13-11-18-5-8-22(28-2)9-6-18/h5-10,14,19,27H,3-4,11-13,15-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol has a molecular weight of 402.97 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 42383425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).