ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate

C19H37N5O7 — CID 23551124

IUPACethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CCOCCOCCN(CC(=O)NC)CC(=O)NC)CC(=O)NC
InChIInChI=1S/C19H37N5O7/c1-5-31-19(28)15-24(14-18(27)22-4)7-9-30-11-10-29-8-6-23(12-16(25)20-2)13-17(26)21-3/h5-15H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)
InChIKeyKQOMYCZMKUXBNC-UHFFFAOYSA-N
MW447.53 g/mol
LogP-2.58
Rot. Bonds18

About ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate

ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate (PubChem CID 23551124) has the molecular formula C19H37N5O7 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
PubChem CID23551124
Molecular FormulaC19H37N5O7
Molecular Weight447.53 g/mol
Exact Mass447.27
IUPAC Nameethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CCOCCOCCN(CC(=O)NC)CC(=O)NC)CC(=O)NC
InChIInChI=1S/C19H37N5O7/c1-5-31-19(28)15-24(14-18(27)22-4)7-9-30-11-10-29-8-6-23(12-16(25)20-2)13-17(26)21-3/h5-15H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)
InChIKeyKQOMYCZMKUXBNC-UHFFFAOYSA-N
XLogP-2.58
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate (CID 23551124) is ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate is CCOC(=O)CN(CCOCCOCCN(CC(=O)NC)CC(=O)NC)CC(=O)NC.
What is the InChIKey of ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The InChIKey is KQOMYCZMKUXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O7/c1-5-31-19(28)15-24(14-18(27)22-4)7-9-30-11-10-29-8-6-23(12-16(25)20-2)13-17(26)21-3/h5-15H2,1-4H3,(H,20,25)(H,21,26)(H,22,27).
What are the key properties of ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate has a molecular weight of 447.53 g/mol, XLogP of -2.58, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[bis[2-(methylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 23551124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).