(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C18H25N3O2 — CID 122147835

IUPAC(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CCN1
InChIInChI=1S/C18H25N3O2/c1-15-14-21(9-8-19-15)18(22)7-4-16-2-5-17(6-3-16)20-10-12-23-13-11-20/h2-7,15,19H,8-14H2,1H3/b7-4+
InChIKeyOEGGVNAZJSGQST-QPJJXVBHSA-N
MW315.42 g/mol
LogP1.36
Rot. Bonds3

About (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 122147835) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID122147835
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CCN1
InChIInChI=1S/C18H25N3O2/c1-15-14-21(9-8-19-15)18(22)7-4-16-2-5-17(6-3-16)20-10-12-23-13-11-20/h2-7,15,19H,8-14H2,1H3/b7-4+
InChIKeyOEGGVNAZJSGQST-QPJJXVBHSA-N
XLogP1.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.36
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-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166255509
4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166232592
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
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
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 126794570
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 122147835) is (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CCN1.
What is the InChIKey of (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is OEGGVNAZJSGQST-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-15-14-21(9-8-19-15)18(22)7-4-16-2-5-17(6-3-16)20-10-12-23-13-11-20/h2-7,15,19H,8-14H2,1H3/b7-4+.
What are the key properties of (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 315.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122147835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).