tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate

C22H27ClN4O2 — CID 169382917

IUPACtert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O2/c1-22(2,3)29-21(28)27-13-11-26(12-14-27)19-10-9-17(20(23)15-19)16-24-25-18-7-5-4-6-8-18/h4-10,15-16,25H,11-14H2,1-3H3
InChIKeyLWJGLOANXVWXNF-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 169382917) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
PubChem CID169382917
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Nametert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O2/c1-22(2,3)29-21(28)27-13-11-26(12-14-27)19-10-9-17(20(23)15-19)16-24-25-18-7-5-4-6-8-18/h4-10,15-16,25H,11-14H2,1-3H3
InChIKeyLWJGLOANXVWXNF-UHFFFAOYSA-N
XLogP4.84
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
CID 168535351
tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169384001
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 166935619
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate (CID 169382917) is tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LWJGLOANXVWXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-22(2,3)29-21(28)27-13-11-26(12-14-27)19-10-9-17(20(23)15-19)16-24-25-18-7-5-4-6-8-18/h4-10,15-16,25H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 414.94 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169382917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).