ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate

C20H36N2O4 — CID 2884757

IUPACethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate
SMILESCCC/C(C(=O)OCC)=C(/C)NCCN/C(C)=C(\CCC)C(=O)OCC
InChIInChI=1S/C20H36N2O4/c1-7-11-17(19(23)25-9-3)15(5)21-13-14-22-16(6)18(12-8-2)20(24)26-10-4/h21-22H,7-14H2,1-6H3/b17-15+,18-16+
InChIKeyXAWYTAGUQUJMEH-YTEMWHBBSA-N
MW368.52 g/mol
LogP3.44
Rot. Bonds13

About ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate

ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate (PubChem CID 2884757) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate
PubChem CID2884757
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Nameethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate
SMILESCCC/C(C(=O)OCC)=C(/C)NCCN/C(C)=C(\CCC)C(=O)OCC
InChIInChI=1S/C20H36N2O4/c1-7-11-17(19(23)25-9-3)15(5)21-13-14-22-16(6)18(12-8-2)20(24)26-10-4/h21-22H,7-14H2,1-6H3/b17-15+,18-16+
InChIKeyXAWYTAGUQUJMEH-YTEMWHBBSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 123725438
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diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
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diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
ethyl 3-amino-2-methylhex-2-enoate
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CID 86118404
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl 2-sulfanylidenepentanoate
CID 155729292
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
CID 57338875
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate (CID 2884757) is ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate is CCC/C(C(=O)OCC)=C(/C)NCCN/C(C)=C(\CCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate?
The InChIKey is XAWYTAGUQUJMEH-YTEMWHBBSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-7-11-17(19(23)25-9-3)15(5)21-13-14-22-16(6)18(12-8-2)20(24)26-10-4/h21-22H,7-14H2,1-6H3/b17-15+,18-16+.
What are the key properties of ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate?
ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate has a molecular weight of 368.52 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate is sourced from PubChem (CID 2884757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).