4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile

C26H24Cl2N4O3 — CID 90787921

IUPAC4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
SMILESN#Cc1ccc(C(=NO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl2N4O3/c27-21-7-5-19(6-8-21)25-17-31(26(30-34)20-3-1-18(16-29)2-4-20)11-12-32(25)24-10-9-22(15-23(24)28)35-14-13-33/h1-10,15,25,33-34H,11-14,17H2/t25-/m0/s1
InChIKeyHEFURFUNARERRV-VWLOTQADSA-N
MW511.41 g/mol
LogP4.94
Rot. Bonds6

About 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile

4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile (PubChem CID 90787921) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
PubChem CID90787921
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
SMILESN#Cc1ccc(C(=NO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl2N4O3/c27-21-7-5-19(6-8-21)25-17-31(26(30-34)20-3-1-18(16-29)2-4-20)11-12-32(25)24-10-9-22(15-23(24)28)35-14-13-33/h1-10,15,25,33-34H,11-14,17H2/t25-/m0/s1
InChIKeyHEFURFUNARERRV-VWLOTQADSA-N
XLogP4.94
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
CID 90775874
4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 25165553
methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
CID 71231331
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
CID 160977996
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
CID 71021341
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
CID 59261663
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 160704626
2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile
CID 25164947
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate
CID 76586721

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile?
The IUPAC name of 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile (CID 90787921) is 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile is N#Cc1ccc(C(=NO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile?
The InChIKey is HEFURFUNARERRV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c27-21-7-5-19(6-8-21)25-17-31(26(30-34)20-3-1-18(16-29)2-4-20)11-12-32(25)24-10-9-22(15-23(24)28)35-14-13-33/h1-10,15,25,33-34H,11-14,17H2/t25-/m0/s1.
What are the key properties of 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile?
4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile has a molecular weight of 511.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile is sourced from PubChem (CID 90787921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).