benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate

C22H28N2O6 — CID 176656702

IUPACbenzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCOc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1OCOC
InChIInChI=1S/C22H28N2O6/c1-26-16-29-20-9-8-19(14-21(20)30-17-27-2)23-10-12-24(13-11-23)22(25)28-15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-17H2,1-2H3
InChIKeyJATUKSWYHKONFH-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.11
Rot. Bonds9

About benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate

benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 176656702) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
PubChem CID176656702
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namebenzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCOc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1OCOC
InChIInChI=1S/C22H28N2O6/c1-26-16-29-20-9-8-19(14-21(20)30-17-27-2)23-10-12-24(13-11-23)22(25)28-15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-17H2,1-2H3
InChIKeyJATUKSWYHKONFH-UHFFFAOYSA-N
XLogP3.11
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
CID 110414727
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
CID 155273044
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate (CID 176656702) is benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate is COCOc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1OCOC.
What is the InChIKey of benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is JATUKSWYHKONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-26-16-29-20-9-8-19(14-21(20)30-17-27-2)23-10-12-24(13-11-23)22(25)28-15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-17H2,1-2H3.
What are the key properties of benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate?
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176656702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).