methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate

C20H38N4O4 — CID 167146936

IUPACmethyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate
SMILESCCN1CC=CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC)CC1
InChIInChI=1S/C20H38N4O4/c1-5-21-9-7-8-10-23(17-19(25)27-3)15-16-24(18-20(26)28-4)14-13-22(6-2)12-11-21/h7-8H,5-6,9-18H2,1-4H3
InChIKeyOGXLJYMRRAWCMO-UHFFFAOYSA-N
MW398.55 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate

methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate (PubChem CID 167146936) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate
PubChem CID167146936
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Namemethyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate
SMILESCCN1CC=CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC)CC1
InChIInChI=1S/C20H38N4O4/c1-5-21-9-7-8-10-23(17-19(25)27-3)15-16-24(18-20(26)28-4)14-13-22(6-2)12-11-21/h7-8H,5-6,9-18H2,1-4H3
InChIKeyOGXLJYMRRAWCMO-UHFFFAOYSA-N
XLogP0.15
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate?
The IUPAC name of methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate (CID 167146936) is methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate.
What is the SMILES notation for methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate?
The canonical SMILES for methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate is CCN1CC=CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC)CC1.
What is the InChIKey of methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate?
The InChIKey is OGXLJYMRRAWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-5-21-9-7-8-10-23(17-19(25)27-3)15-16-24(18-20(26)28-4)14-13-22(6-2)12-11-21/h7-8H,5-6,9-18H2,1-4H3.
What are the key properties of methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate?
methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate has a molecular weight of 398.55 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate is sourced from PubChem (CID 167146936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).