benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate

C22H35N5O6 — CID 163769676

IUPACbenzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H35N5O6/c23-25-24-6-12-29-14-16-31-18-19-32-17-15-30-13-11-26-7-9-27(10-8-26)22(28)33-20-21-4-2-1-3-5-21/h1-5H,6-20H2
InChIKeyQTLZTMSHSPBSBO-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.32
Rot. Bonds17

About benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate

benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate (PubChem CID 163769676) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
PubChem CID163769676
Molecular FormulaC22H35N5O6
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC Namebenzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H35N5O6/c23-25-24-6-12-29-14-16-31-18-19-32-17-15-30-13-11-26-7-9-27(10-8-26)22(28)33-20-21-4-2-1-3-5-21/h1-5H,6-20H2
InChIKeyQTLZTMSHSPBSBO-UHFFFAOYSA-N
XLogP2.32
TPSA118.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
2-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]ethyliminoazanide
CID 165383584
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
CID 143025575
CID 143025575
benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856720
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate (CID 163769676) is benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate is [N-]=[N+]=NCCOCCOCCOCCOCCN1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is QTLZTMSHSPBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6/c23-25-24-6-12-29-14-16-31-18-19-32-17-15-30-13-11-26-7-9-27(10-8-26)22(28)33-20-21-4-2-1-3-5-21/h1-5H,6-20H2.
What are the key properties of benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?
benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.32, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 163769676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).