ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C27H44N4O6 — CID 14031656

IUPACethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(Cc2ccccc2)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C27H44N4O6/c1-4-35-25(32)21-29-14-12-28(20-24-10-8-7-9-11-24)13-15-30(22-26(33)36-5-2)17-19-31(18-16-29)23-27(34)37-6-3/h7-11H,4-6,12-23H2,1-3H3
InChIKeySAIVDPREQHWCSE-UHFFFAOYSA-N
MW520.67 g/mol
LogP1.10
Rot. Bonds11

About ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 14031656) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID14031656
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Nameethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(Cc2ccccc2)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C27H44N4O6/c1-4-35-25(32)21-29-14-12-28(20-24-10-8-7-9-11-24)13-15-30(22-26(33)36-5-2)17-19-31(18-16-29)23-27(34)37-6-3/h7-11H,4-6,12-23H2,1-3H3
InChIKeySAIVDPREQHWCSE-UHFFFAOYSA-N
XLogP1.10
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

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CID 159626806
ethyl 2-(4-phenylpiperazin-1-yl)acetate
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1-(4-benzylpiperazin-1-yl)butan-2-one
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ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419
ethyl 2-[(2R)-4-benzyl-2-(phenylmethoxymethyl)piperazin-1-yl]acetate
CID 58007099
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CID 791345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 14031656) is ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)CCN(Cc2ccccc2)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is SAIVDPREQHWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-4-35-25(32)21-29-14-12-28(20-24-10-8-7-9-11-24)13-15-30(22-26(33)36-5-2)17-19-31(18-16-29)23-27(34)37-6-3/h7-11H,4-6,12-23H2,1-3H3.
What are the key properties of ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 520.67 g/mol, XLogP of 1.10, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 14031656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).