(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide

C20H28N2O3 — CID 59035240

IUPAC(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide
SMILESC#CCC/C=C(\C)C(=O)NCCOCCNC(=O)/C(C)=C/CCC#C
InChIInChI=1S/C20H28N2O3/c1-5-7-9-11-17(3)19(23)21-13-15-25-16-14-22-20(24)18(4)12-10-8-6-2/h1-2,11-12H,7-10,13-16H2,3-4H3,(H,21,23)(H,22,24)/b17-11+,18-12+
InChIKeyICLQGCLVIHRRCB-JYFOCSDGSA-N
MW344.46 g/mol
LogP1.95
Rot. Bonds12

About (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide

(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide (PubChem CID 59035240) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide
PubChem CID59035240
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide
SMILESC#CCC/C=C(\C)C(=O)NCCOCCNC(=O)/C(C)=C/CCC#C
InChIInChI=1S/C20H28N2O3/c1-5-7-9-11-17(3)19(23)21-13-15-25-16-14-22-20(24)18(4)12-10-8-6-2/h1-2,11-12H,7-10,13-16H2,3-4H3,(H,21,23)(H,22,24)/b17-11+,18-12+
InChIKeyICLQGCLVIHRRCB-JYFOCSDGSA-N
XLogP1.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348971
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 76769341
(Z,2E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-ethylidene-5-methylidenehept-3-enamide;(Z)-but-2-ene
CID 145465759
N-(2-methoxyethyl)-2-methylprop-2-enamide;5-methoxy-2-methylpent-2-enamide
CID 160705460
(E)-2-methyl-N-[2-[3-[[(E)-2-methylhept-2-en-6-ynoyl]amino]pentoxy]ethyl]hept-2-en-6-ynamide
CID 164032803
(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen
CID 167448169
(Z)-N-[2-(2-methoxyethylamino)ethyl]-2-methylpent-2-enamide
CID 82994252
(E)-2-methyl-N-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethyl]hept-2-en-6-ynamide
CID 101717852
(E)-2-methyl-N-[2-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethoxy]ethyl]hept-2-en-6-ynamide
CID 101717853
(E)-2-methyl-N-[2-[2-[2-[2-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hept-2-en-6-ynamide
CID 101717854
(E)-2-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hept-2-en-6-ynamide
CID 101717855

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide?
The IUPAC name of (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide (CID 59035240) is (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide.
What is the SMILES notation for (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide?
The canonical SMILES for (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide is C#CCC/C=C(\C)C(=O)NCCOCCNC(=O)/C(C)=C/CCC#C.
What is the InChIKey of (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide?
The InChIKey is ICLQGCLVIHRRCB-JYFOCSDGSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-7-9-11-17(3)19(23)21-13-15-25-16-14-22-20(24)18(4)12-10-8-6-2/h1-2,11-12H,7-10,13-16H2,3-4H3,(H,21,23)(H,22,24)/b17-11+,18-12+.
What are the key properties of (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide?
(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide has a molecular weight of 344.46 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide is sourced from PubChem (CID 59035240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).