ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate

C27H47N3O10 — CID 53375470

IUPACethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C27H47N3O10/c1-7-13-22(27(35)40-12-6)30(16-14-28(18-23(31)36-8-2)19-24(32)37-9-3)17-15-29(20-25(33)38-10-4)21-26(34)39-11-5/h7,22H,1,8-21H2,2-6H3
InChIKeyZECXHGBWQBNGLS-UHFFFAOYSA-N
MW573.68 g/mol
LogP0.65
Rot. Bonds23

About ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate

ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate (PubChem CID 53375470) has the molecular formula C27H47N3O10 and a molecular weight of 573.68 g/mol. Its IUPAC name is ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate
PubChem CID53375470
Molecular FormulaC27H47N3O10
Molecular Weight573.68 g/mol
Exact Mass573.33
IUPAC Nameethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C27H47N3O10/c1-7-13-22(27(35)40-12-6)30(16-14-28(18-23(31)36-8-2)19-24(32)37-9-3)17-15-29(20-25(33)38-10-4)21-26(34)39-11-5/h7,22H,1,8-21H2,2-6H3
InChIKeyZECXHGBWQBNGLS-UHFFFAOYSA-N
XLogP0.65
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(dimethylamino)pent-4-enoate hydrochloride
CID 146155858
Ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
CID 135016895
Ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]pent-4-enoate
CID 135016896
Ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
CID 135016897
Ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]ethyl]amino]pent-4-enoate
CID 135016898
4-Pentenoic acid, 2-(dimethylamino)-, ethyl ester
CID 10725851
Diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
CID 11050545
ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate
CID 57723986
Ethyl 2-[2-[2-[bis[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]ethyl-[1-(4-methyl-1,3-dioxetan-2-yl)but-3-enyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 68185968
Ethyl 2-[2-[2-(dipropylamino)ethyl-hex-5-en-3-ylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 88860520
Ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate
CID 91343379
Ethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylpent-4-enoate
CID 118245597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate?
The IUPAC name of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate (CID 53375470) is ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate?
The canonical SMILES for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate is C=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate?
The InChIKey is ZECXHGBWQBNGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O10/c1-7-13-22(27(35)40-12-6)30(16-14-28(18-23(31)36-8-2)19-24(32)37-9-3)17-15-29(20-25(33)38-10-4)21-26(34)39-11-5/h7,22H,1,8-21H2,2-6H3.
What are the key properties of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate?
ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate has a molecular weight of 573.68 g/mol, XLogP of 0.65, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]pent-4-enoate is sourced from PubChem (CID 53375470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).