(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

C23H30ClN3O2 — CID 28783299

IUPAC(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-25-11-13-27(14-12-25)22-9-10-26(17-23(22)28)16-18-3-2-4-21(15-18)29-20-7-5-19(24)6-8-20/h2-8,15,22-23,28H,9-14,16-17H2,1H3/t22-,23-/m1/s1
InChIKeyXAZWMUBTHHCTPA-DHIUTWEWSA-N
MW415.97 g/mol
LogP3.31
Rot. Bonds5

About (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (PubChem CID 28783299) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
PubChem CID28783299
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-25-11-13-27(14-12-25)22-9-10-26(17-23(22)28)16-18-3-2-4-21(15-18)29-20-7-5-19(24)6-8-20/h2-8,15,22-23,28H,9-14,16-17H2,1H3/t22-,23-/m1/s1
InChIKeyXAZWMUBTHHCTPA-DHIUTWEWSA-N
XLogP3.31
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol with MolForge

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Related Compounds

(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
(3R,4R)-1-[[3-(furan-2-yl)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28925767
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 29211765
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(3R,4R)-1-[[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 30675368
(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 56853912
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(2S,6R)-2,6-dimethyl-4-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]morpholine
CID 7344375

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (CID 28783299) is (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is CN1CCN([C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is XAZWMUBTHHCTPA-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-25-11-13-27(14-12-25)22-9-10-26(17-23(22)28)16-18-3-2-4-21(15-18)29-20-7-5-19(24)6-8-20/h2-8,15,22-23,28H,9-14,16-17H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 415.97 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 28783299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).