cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate

C42H72N2O15 — CID 137477404

IUPACcyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCC(=O)OC.O=C(COCCN(CCOCC(=O)OC1CCCCC1)CCOCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C30H51NO9.C12H21NO6/c32-28(38-25-10-4-1-5-11-25)22-35-19-16-31(17-20-36-23-29(33)39-26-12-6-2-7-13-26)18-21-37-24-30(34)40-27-14-8-3-9-15-27;1-17-10(14)4-7-13(8-5-11(15)18-2)9-6-12(16)19-3/h25-27H,1-24H2;4-9H2,1-3H3
InChIKeyNQPGWBUHXGTBCF-UHFFFAOYSA-N
MW845.04 g/mol
LogP3.94
Rot. Bonds27

About cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate

cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 137477404) has the molecular formula C42H72N2O15 and a molecular weight of 845.04 g/mol. Its IUPAC name is cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID137477404
Molecular FormulaC42H72N2O15
Molecular Weight845.04 g/mol
Exact Mass844.49
IUPAC Namecyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCC(=O)OC.O=C(COCCN(CCOCC(=O)OC1CCCCC1)CCOCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C30H51NO9.C12H21NO6/c32-28(38-25-10-4-1-5-11-25)22-35-19-16-31(17-20-36-23-29(33)39-26-12-6-2-7-13-26)18-21-37-24-30(34)40-27-14-8-3-9-15-27;1-17-10(14)4-7-13(8-5-11(15)18-2)9-6-12(16)19-3/h25-27H,1-24H2;4-9H2,1-3H3
InChIKeyNQPGWBUHXGTBCF-UHFFFAOYSA-N
XLogP3.94
TPSA191.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate 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 cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate (CID 137477404) is cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)CCC(=O)OC.O=C(COCCN(CCOCC(=O)OC1CCCCC1)CCOCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is NQPGWBUHXGTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO9.C12H21NO6/c32-28(38-25-10-4-1-5-11-25)22-35-19-16-31(17-20-36-23-29(33)39-26-12-6-2-7-13-26)18-21-37-24-30(34)40-27-14-8-3-9-15-27;1-17-10(14)4-7-13(8-5-11(15)18-2)9-6-12(16)19-3/h25-27H,1-24H2;4-9H2,1-3H3.
What are the key properties of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?
cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 845.04 g/mol, XLogP of 3.94, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 137477404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).