(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one

C16H26N4O2 — CID 56955125

IUPAC(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one
SMILESO=C(C(=C\N1CCCC1)/N=C/N1CCCC1)N1CCOCC1
InChIInChI=1S/C16H26N4O2/c21-16(20-9-11-22-12-10-20)15(13-18-5-1-2-6-18)17-14-19-7-3-4-8-19/h13-14H,1-12H2/b15-13+,17-14+
InChIKeyNGABAKKNZSJXOC-MIBLWBGCSA-N
MW306.41 g/mol
LogP0.91
Rot. Bonds4

About (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one

(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one (PubChem CID 56955125) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one
PubChem CID56955125
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one
SMILESO=C(C(=C\N1CCCC1)/N=C/N1CCCC1)N1CCOCC1
InChIInChI=1S/C16H26N4O2/c21-16(20-9-11-22-12-10-20)15(13-18-5-1-2-6-18)17-14-19-7-3-4-8-19/h13-14H,1-12H2/b15-13+,17-14+
InChIKeyNGABAKKNZSJXOC-MIBLWBGCSA-N
XLogP0.91
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one (CID 56955125) is (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one is O=C(C(=C\N1CCCC1)/N=C/N1CCCC1)N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one?
The InChIKey is NGABAKKNZSJXOC-MIBLWBGCSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-16(20-9-11-22-12-10-20)15(13-18-5-1-2-6-18)17-14-19-7-3-4-8-19/h13-14H,1-12H2/b15-13+,17-14+.
What are the key properties of (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one?
(E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one has a molecular weight of 306.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-3-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethylideneamino)prop-2-en-1-one is sourced from PubChem (CID 56955125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).