[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium

C24H28Cl2N3O4+ — CID 145485298

IUPAC[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium
SMILESCC(C)(C)OC(=O)N1CCN(C/C(O)=[NH+]/c2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H27Cl2N3O4/c1-24(2,3)33-23(32)29-12-10-28(11-13-29)15-21(30)27-20-9-8-16(25)14-18(20)22(31)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)/p+1
InChIKeyWNGVKGQFMDSJJB-UHFFFAOYSA-O
MW493.41 g/mol
LogP3.45
Rot. Bonds5

About [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium

[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium (PubChem CID 145485298) has the molecular formula C24H28Cl2N3O4+ and a molecular weight of 493.41 g/mol. Its IUPAC name is [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium.

Molecular Properties

Compound Name[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium
PubChem CID145485298
Molecular FormulaC24H28Cl2N3O4+
Molecular Weight493.41 g/mol
Exact Mass492.15
IUPAC Name[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium
SMILESCC(C)(C)OC(=O)N1CCN(C/C(O)=[NH+]/c2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H27Cl2N3O4/c1-24(2,3)33-23(32)29-12-10-28(11-13-29)15-21(30)27-20-9-8-16(25)14-18(20)22(31)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)/p+1
InChIKeyWNGVKGQFMDSJJB-UHFFFAOYSA-O
XLogP3.45
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 55832798

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium?
The IUPAC name of [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium (CID 145485298) is [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium.
What is the SMILES notation for [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium?
The canonical SMILES for [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium is CC(C)(C)OC(=O)N1CCN(C/C(O)=[NH+]/c2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium?
The InChIKey is WNGVKGQFMDSJJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-24(2,3)33-23(32)29-12-10-28(11-13-29)15-21(30)27-20-9-8-16(25)14-18(20)22(31)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)/p+1.
What are the key properties of [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium?
[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium has a molecular weight of 493.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium is sourced from PubChem (CID 145485298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).