(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one

C24H30N4O — CID 68782006

IUPAC(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)N2CC(N3CCN(c4ccccn4)CC3)C2)cc1
InChIInChI=1S/C24H30N4O/c1-19(2)21-9-6-20(7-10-21)8-11-24(29)28-17-22(18-28)26-13-15-27(16-14-26)23-5-3-4-12-25-23/h3-12,19,22H,13-18H2,1-2H3/b11-8+
InChIKeyRGXKLUKRVMXARS-DHZHZOJOSA-N
MW390.53 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one

(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 68782006) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
PubChem CID68782006
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCC(C)c1ccc(/C=C/C(=O)N2CC(N3CCN(c4ccccn4)CC3)C2)cc1
InChIInChI=1S/C24H30N4O/c1-19(2)21-9-6-20(7-10-21)8-11-24(29)28-17-22(18-28)26-13-15-27(16-14-26)23-5-3-4-12-25-23/h3-12,19,22H,13-18H2,1-2H3/b11-8+
InChIKeyRGXKLUKRVMXARS-DHZHZOJOSA-N
XLogP3.25
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 59768389
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126893336
(4-phenoxyphenyl)-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 90146309
N-(4-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17450770
3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
CID 126893294
(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90493135
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one (CID 68782006) is (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)N2CC(N3CCN(c4ccccn4)CC3)C2)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is RGXKLUKRVMXARS-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H30N4O/c1-19(2)21-9-6-20(7-10-21)8-11-24(29)28-17-22(18-28)26-13-15-27(16-14-26)23-5-3-4-12-25-23/h3-12,19,22H,13-18H2,1-2H3/b11-8+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one?
(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 390.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68782006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).