(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C19H26N2O3 — CID 166232592

IUPAC(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1CO
InChIInChI=1S/C19H26N2O3/c1-15-8-9-21(18(15)14-22)19(23)7-4-16-2-5-17(6-3-16)20-10-12-24-13-11-20/h2-7,15,18,22H,8-14H2,1H3/b7-4+
InChIKeyOUILPAKJLPNHIP-QPJJXVBHSA-N
MW330.43 g/mol
LogP1.77
Rot. Bonds4

About (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 166232592) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID166232592
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1CO
InChIInChI=1S/C19H26N2O3/c1-15-8-9-21(18(15)14-22)19(23)7-4-16-2-5-17(6-3-16)20-10-12-24-13-11-20/h2-7,15,18,22H,8-14H2,1H3/b7-4+
InChIKeyOUILPAKJLPNHIP-QPJJXVBHSA-N
XLogP1.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 166232592) is (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is OUILPAKJLPNHIP-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-8-9-21(18(15)14-22)19(23)7-4-16-2-5-17(6-3-16)20-10-12-24-13-11-20/h2-7,15,18,22H,8-14H2,1H3/b7-4+.
What are the key properties of (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 166232592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).