1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C32H31ClN2O — CID 10074489

IUPAC1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H31ClN2O/c33-29-18-10-17-28(23-29)32(27-15-8-3-9-16-27)35-21-19-34(20-22-35)31(36)24-30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-18,23,30,32H,19-22,24H2
InChIKeyIARAKTOMNMLDLY-UHFFFAOYSA-N
MW495.07 g/mol
LogP6.80
Rot. Bonds7

About 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10074489) has the molecular formula C32H31ClN2O and a molecular weight of 495.07 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10074489
Molecular FormulaC32H31ClN2O
Molecular Weight495.07 g/mol
Exact Mass494.21
IUPAC Name1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H31ClN2O/c33-29-18-10-17-28(23-29)32(27-15-8-3-9-16-27)35-21-19-34(20-22-35)31(36)24-30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-18,23,30,32H,19-22,24H2
InChIKeyIARAKTOMNMLDLY-UHFFFAOYSA-N
XLogP6.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 10074489) is 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is IARAKTOMNMLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O/c33-29-18-10-17-28(23-29)32(27-15-8-3-9-16-27)35-21-19-34(20-22-35)31(36)24-30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-18,23,30,32H,19-22,24H2.
What are the key properties of 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 495.07 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10074489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).