1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C26H32N4O4 — CID 3642140

IUPAC1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C26H32N4O4/c1-20(2)22-6-3-21(4-7-22)5-10-26(31)29-13-11-27(12-14-29)23-8-9-24(30(32)33)25(19-23)28-15-17-34-18-16-28/h3-10,19-20H,11-18H2,1-2H3
InChIKeyOOIZMLRHSFFWNP-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.92
Rot. Bonds6

About 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 3642140) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID3642140
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C26H32N4O4/c1-20(2)22-6-3-21(4-7-22)5-10-26(31)29-13-11-27(12-14-29)23-8-9-24(30(32)33)25(19-23)28-15-17-34-18-16-28/h3-10,19-20H,11-18H2,1-2H3
InChIKeyOOIZMLRHSFFWNP-UHFFFAOYSA-N
XLogP3.92
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 4268750
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17220931
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5058306
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 3642140) is 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C=CC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is OOIZMLRHSFFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-20(2)22-6-3-21(4-7-22)5-10-26(31)29-13-11-27(12-14-29)23-8-9-24(30(32)33)25(19-23)28-15-17-34-18-16-28/h3-10,19-20H,11-18H2,1-2H3.
What are the key properties of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 464.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3642140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).