[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C26H25ClN2O3 — CID 92770785

IUPAC[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClN2O3/c27-21-11-9-20(10-12-21)24(19-5-2-1-3-6-19)28-13-15-29(16-14-28)26(30)22-7-4-8-23-25(22)32-18-17-31-23/h1-12,24H,13-18H2/t24-/m0/s1
InChIKeySKBHRXGAJCGHKV-DEOSSOPVSA-N
MW448.95 g/mol
LogP4.66
Rot. Bonds4

About [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 92770785) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID92770785
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClN2O3/c27-21-11-9-20(10-12-21)24(19-5-2-1-3-6-19)28-13-15-29(16-14-28)26(30)22-7-4-8-23-25(22)32-18-17-31-23/h1-12,24H,13-18H2/t24-/m0/s1
InChIKeySKBHRXGAJCGHKV-DEOSSOPVSA-N
XLogP4.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 92770785) is [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is SKBHRXGAJCGHKV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c27-21-11-9-20(10-12-21)24(19-5-2-1-3-6-19)28-13-15-29(16-14-28)26(30)22-7-4-8-23-25(22)32-18-17-31-23/h1-12,24H,13-18H2/t24-/m0/s1.
What are the key properties of [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 448.95 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 92770785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).