1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

C21H27ClN2O2 — CID 56897721

IUPAC1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESCN(C)CC1(O)CCCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H27ClN2O2/c1-23(2)15-21(25)12-3-13-24(16-21)14-17-4-8-19(9-5-17)26-20-10-6-18(22)7-11-20/h4-11,25H,3,12-16H2,1-2H3
InChIKeyBVDQINYHKLAEJD-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.02
Rot. Bonds6

About 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol (PubChem CID 56897721) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
PubChem CID56897721
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESCN(C)CC1(O)CCCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H27ClN2O2/c1-23(2)15-21(25)12-3-13-24(16-21)14-17-4-8-19(9-5-17)26-20-10-6-18(22)7-11-20/h4-11,25H,3,12-16H2,1-2H3
InChIKeyBVDQINYHKLAEJD-UHFFFAOYSA-N
XLogP4.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol (CID 56897721) is 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The canonical SMILES for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol is CN(C)CC1(O)CCCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The InChIKey is BVDQINYHKLAEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-23(2)15-21(25)12-3-13-24(16-21)14-17-4-8-19(9-5-17)26-20-10-6-18(22)7-11-20/h4-11,25H,3,12-16H2,1-2H3.
What are the key properties of 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol has a molecular weight of 374.91 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol is sourced from PubChem (CID 56897721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).