ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

C24H47N3O4 — CID 88860520

IUPACethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESC=CCC(CC)N(CCN(CCC)CCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C24H47N3O4/c1-7-13-22(10-4)27(18-16-25(14-8-2)15-9-3)19-17-26(20-23(28)30-11-5)21-24(29)31-12-6/h7,22H,1,8-21H2,2-6H3
InChIKeyBSWBXSWQENNAQK-UHFFFAOYSA-N
MW441.66 g/mol
LogP3.19
Rot. Bonds20

About ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 88860520) has the molecular formula C24H47N3O4 and a molecular weight of 441.66 g/mol. Its IUPAC name is ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID88860520
Molecular FormulaC24H47N3O4
Molecular Weight441.66 g/mol
Exact Mass441.36
IUPAC Nameethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESC=CCC(CC)N(CCN(CCC)CCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C24H47N3O4/c1-7-13-22(10-4)27(18-16-25(14-8-2)15-9-3)19-17-26(20-23(28)30-11-5)21-24(29)31-12-6/h7,22H,1,8-21H2,2-6H3
InChIKeyBSWBXSWQENNAQK-UHFFFAOYSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 88860520) is ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is C=CCC(CC)N(CCN(CCC)CCC)CCN(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is BSWBXSWQENNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O4/c1-7-13-22(10-4)27(18-16-25(14-8-2)15-9-3)19-17-26(20-23(28)30-11-5)21-24(29)31-12-6/h7,22H,1,8-21H2,2-6H3.
What are the key properties of ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 441.66 g/mol, XLogP of 3.19, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 88860520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).