(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one

C14H23N3O — CID 89323553

IUPAC(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
SMILESC=C(/C=C\C(N)=C/C)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C14H23N3O/c1-5-12(15)7-6-11(2)14(18)17-9-8-13(10-17)16(3)4/h5-7,13H,2,8-10,15H2,1,3-4H3/b7-6-,12-5+
InChIKeyQGKLCEFXIMDELU-BZNMCICSSA-N
MW249.36 g/mol
LogP1.12
Rot. Bonds4

About (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one

(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one (PubChem CID 89323553) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
PubChem CID89323553
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
SMILESC=C(/C=C\C(N)=C/C)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C14H23N3O/c1-5-12(15)7-6-11(2)14(18)17-9-8-13(10-17)16(3)4/h5-7,13H,2,8-10,15H2,1,3-4H3/b7-6-,12-5+
InChIKeyQGKLCEFXIMDELU-BZNMCICSSA-N
XLogP1.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The IUPAC name of (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one (CID 89323553) is (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one is C=C(/C=C\C(N)=C/C)C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The InChIKey is QGKLCEFXIMDELU-BZNMCICSSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-12(15)7-6-11(2)14(18)17-9-8-13(10-17)16(3)4/h5-7,13H,2,8-10,15H2,1,3-4H3/b7-6-,12-5+.
What are the key properties of (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one has a molecular weight of 249.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one is sourced from PubChem (CID 89323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).