(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide

C17H27N3O2 — CID 135130002

IUPAC(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide
SMILESC=C(/C=C/C)N(CCNC(=O)/C=C/C)CCNC(=O)/C=C/C
InChIInChI=1S/C17H27N3O2/c1-5-8-15(4)20(13-11-18-16(21)9-6-2)14-12-19-17(22)10-7-3/h5-10H,4,11-14H2,1-3H3,(H,18,21)(H,19,22)/b8-5+,9-6+,10-7+
InChIKeyYILFEZYROPLUSX-DVJWZOGQSA-N
MW305.42 g/mol
LogP1.76
Rot. Bonds10

About (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide

(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide (PubChem CID 135130002) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide
PubChem CID135130002
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide
SMILESC=C(/C=C/C)N(CCNC(=O)/C=C/C)CCNC(=O)/C=C/C
InChIInChI=1S/C17H27N3O2/c1-5-8-15(4)20(13-11-18-16(21)9-6-2)14-12-19-17(22)10-7-3/h5-10H,4,11-14H2,1-3H3,(H,18,21)(H,19,22)/b8-5+,9-6+,10-7+
InChIKeyYILFEZYROPLUSX-DVJWZOGQSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide (CID 135130002) is (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide is C=C(/C=C/C)N(CCNC(=O)/C=C/C)CCNC(=O)/C=C/C.
What is the InChIKey of (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide?
The InChIKey is YILFEZYROPLUSX-DVJWZOGQSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-8-15(4)20(13-11-18-16(21)9-6-2)14-12-19-17(22)10-7-3/h5-10H,4,11-14H2,1-3H3,(H,18,21)(H,19,22)/b8-5+,9-6+,10-7+.
What are the key properties of (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide?
(E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-[(3E)-penta-1,3-dien-2-yl]amino]ethyl]but-2-enamide is sourced from PubChem (CID 135130002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).