ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate

C12H24N2O4 — CID 88725570

IUPACethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCCN(CCO)CCO
InChIInChI=1S/C12H24N2O4/c1-3-18-12(17)10-11(2)13-4-5-14(6-8-15)7-9-16/h10,13,15-16H,3-9H2,1-2H3/b11-10-
InChIKeyFSWVISWYNBVJSQ-KHPPLWFESA-N
MW260.33 g/mol
LogP-0.67
Rot. Bonds10

About ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate

ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate (PubChem CID 88725570) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
PubChem CID88725570
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCCN(CCO)CCO
InChIInChI=1S/C12H24N2O4/c1-3-18-12(17)10-11(2)13-4-5-14(6-8-15)7-9-16/h10,13,15-16H,3-9H2,1-2H3/b11-10-
InChIKeyFSWVISWYNBVJSQ-KHPPLWFESA-N
XLogP-0.67
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
CID 20522571
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
2-[bis(2-hydroxyethyl)amino]ethanol;ethyl carbamate
CID 174889330
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756
ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
CID 173434079
CID 173434079
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate (CID 88725570) is ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate is CCOC(=O)/C=C(/C)NCCN(CCO)CCO.
What is the InChIKey of ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate?
The InChIKey is FSWVISWYNBVJSQ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-18-12(17)10-11(2)13-4-5-14(6-8-15)7-9-16/h10,13,15-16H,3-9H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate?
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate has a molecular weight of 260.33 g/mol, XLogP of -0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate is sourced from PubChem (CID 88725570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).