phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)

C27H29N3O2Y3-2 — CID 59119293

IUPACphenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)
SMILESCCc1[c-]c(C)[c-]c(C)c1N1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1.[Y].[Y].[Y]
InChIInChI=1S/C27H29N3O2.3Y/c1-4-22-19-20(2)18-21(3)26(22)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(31)32-25-8-6-5-7-9-25;;;/h5-13H,4,14-17H2,1-3H3,(H,28,31);;;/q-2;;;
InChIKeyZEVNFBPEMUXDBV-UHFFFAOYSA-N
MW694.27 g/mol
LogP5.40
Rot. Bonds5

About phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)

phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium) (PubChem CID 59119293) has the molecular formula C27H29N3O2Y3-2 and a molecular weight of 694.27 g/mol. Its IUPAC name is phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium).

Molecular Properties

Compound Namephenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)
PubChem CID59119293
Molecular FormulaC27H29N3O2Y3-2
Molecular Weight694.27 g/mol
Exact Mass693.94
IUPAC Namephenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)
SMILESCCc1[c-]c(C)[c-]c(C)c1N1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1.[Y].[Y].[Y]
InChIInChI=1S/C27H29N3O2.3Y/c1-4-22-19-20(2)18-21(3)26(22)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(31)32-25-8-6-5-7-9-25;;;/h5-13H,4,14-17H2,1-3H3,(H,28,31);;;/q-2;;;
InChIKeyZEVNFBPEMUXDBV-UHFFFAOYSA-N
XLogP5.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.27
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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phenyl N-[4-[4-(ethylcarbamoyl)piperidin-1-yl]phenyl]carbamate
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CID 157268184
CID 157268184
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
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CID 159108394
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
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CID 60630597

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)?
The IUPAC name of phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium) (CID 59119293) is phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium).
What is the SMILES notation for phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)?
The canonical SMILES for phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium) is CCc1[c-]c(C)[c-]c(C)c1N1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1.[Y].[Y].[Y].
What is the InChIKey of phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)?
The InChIKey is ZEVNFBPEMUXDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.3Y/c1-4-22-19-20(2)18-21(3)26(22)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-27(31)32-25-8-6-5-7-9-25;;;/h5-13H,4,14-17H2,1-3H3,(H,28,31);;;/q-2;;;.
What are the key properties of phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium)?
phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium) has a molecular weight of 694.27 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-(2-ethyl-4,6-dimethylbenzene-3,5-diid-1-yl)piperazin-1-yl]phenyl]carbamate;tris(yttrium) is sourced from PubChem (CID 59119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).