1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine

C32H40ClN3O — CID 44523966

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
SMILESCC(C)N1CCC(Oc2ccc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)CC1
InChIInChI=1S/C32H40ClN3O/c1-25(2)35-18-16-31(17-19-35)37-30-14-8-26(9-15-30)24-34-20-22-36(23-21-34)32(27-6-4-3-5-7-27)28-10-12-29(33)13-11-28/h3-15,25,31-32H,16-24H2,1-2H3
InChIKeyHTHWWQRUXVIKQR-UHFFFAOYSA-N
MW518.15 g/mol
LogP6.50
Rot. Bonds8

About 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine

1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine (PubChem CID 44523966) has the molecular formula C32H40ClN3O and a molecular weight of 518.15 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
PubChem CID44523966
Molecular FormulaC32H40ClN3O
Molecular Weight518.15 g/mol
Exact Mass517.29
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
SMILESCC(C)N1CCC(Oc2ccc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)CC1
InChIInChI=1S/C32H40ClN3O/c1-25(2)35-18-16-31(17-19-35)37-30-14-8-26(9-15-30)24-34-20-22-36(23-21-34)32(27-6-4-3-5-7-27)28-10-12-29(33)13-11-28/h3-15,25,31-32H,16-24H2,1-2H3
InChIKeyHTHWWQRUXVIKQR-UHFFFAOYSA-N
XLogP6.50
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.15
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
4-(1-benzhydrylpiperidin-4-yl)oxyaniline
CID 86008427
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]methanol
CID 23381012
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
CID 139669266

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine (CID 44523966) is 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine is CC(C)N1CCC(Oc2ccc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine?
The InChIKey is HTHWWQRUXVIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O/c1-25(2)35-18-16-31(17-19-35)37-30-14-8-26(9-15-30)24-34-20-22-36(23-21-34)32(27-6-4-3-5-7-27)28-10-12-29(33)13-11-28/h3-15,25,31-32H,16-24H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine?
1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine has a molecular weight of 518.15 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine is sourced from PubChem (CID 44523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).