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

C19H26N2O3 — CID 166255509

IUPAC(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H]1CO
InChIInChI=1S/C19H26N2O3/c1-15-12-21(13-17(15)14-22)19(23)7-4-16-2-5-18(6-3-16)20-8-10-24-11-9-20/h2-7,15,17,22H,8-14H2,1H3/b7-4+/t15-,17+/m1/s1
InChIKeyBTHRQVJAERYDGC-XDURRLNWSA-N
MW330.43 g/mol
LogP1.62
Rot. Bonds4

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

(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 166255509) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID166255509
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H]1CO
InChIInChI=1S/C19H26N2O3/c1-15-12-21(13-17(15)14-22)19(23)7-4-16-2-5-18(6-3-16)20-8-10-24-11-9-20/h2-7,15,17,22H,8-14H2,1H3/b7-4+/t15-,17+/m1/s1
InChIKeyBTHRQVJAERYDGC-XDURRLNWSA-N
XLogP1.62
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 ≤ 51.62
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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Related Compounds

(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 122147835
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166232592
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 126794570
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 86971115
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 166255509) is (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H]1CO.
What is the InChIKey of (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is BTHRQVJAERYDGC-XDURRLNWSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-12-21(13-17(15)14-22)19(23)7-4-16-2-5-18(6-3-16)20-8-10-24-11-9-20/h2-7,15,17,22H,8-14H2,1H3/b7-4+/t15-,17+/m1/s1.
What are the key properties of (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 166255509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).