1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C52H56Cl2N6O4 — CID 6474365

IUPAC1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C26H28Cl2N4O4.C26H28N2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-9,14,18,23H,10-13,15-17H2,1H3;1-17,26H,18-22H2/b;13-10+/t23-,26-;/m0./s1
InChIKeyGGJWRNWUNCZVPP-CBKFPSAWSA-N
MW899.96 g/mol
LogP9.31
Rot. Bonds13

About 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 6474365) has the molecular formula C52H56Cl2N6O4 and a molecular weight of 899.96 g/mol. Its IUPAC name is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID6474365
Molecular FormulaC52H56Cl2N6O4
Molecular Weight899.96 g/mol
Exact Mass898.37
IUPAC Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C26H28Cl2N4O4.C26H28N2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-9,14,18,23H,10-13,15-17H2,1H3;1-17,26H,18-22H2/b;13-10+/t23-,26-;/m0./s1
InChIKeyGGJWRNWUNCZVPP-CBKFPSAWSA-N
XLogP9.31
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.96
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 6474365) is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.
What is the InChIKey of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is GGJWRNWUNCZVPP-CBKFPSAWSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4.C26H28N2/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28;1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-9,14,18,23H,10-13,15-17H2,1H3;1-17,26H,18-22H2/b;13-10+/t23-,26-;/m0./s1.
What are the key properties of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 899.96 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 6474365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).