3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide

C24H30N4O3 — CID 76867651

IUPAC3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCC(CNC(=O)C=Cc1ccc(OCC(N)=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-19(27-13-15-28(16-14-27)21-5-3-2-4-6-21)17-26-24(30)12-9-20-7-10-22(11-8-20)31-18-23(25)29/h2-12,19H,13-18H2,1H3,(H2,25,29)(H,26,30)
InChIKeyKVJFQSYACHMESZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.89
Rot. Bonds9

About 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 76867651) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID76867651
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCC(CNC(=O)C=Cc1ccc(OCC(N)=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-19(27-13-15-28(16-14-27)21-5-3-2-4-6-21)17-26-24(30)12-9-20-7-10-22(11-8-20)31-18-23(25)29/h2-12,19H,13-18H2,1H3,(H2,25,29)(H,26,30)
InChIKeyKVJFQSYACHMESZ-UHFFFAOYSA-N
XLogP1.89
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
4-amino-3-methoxy-N-[2-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120597574
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(2-methylphenyl)ethyl]prop-2-enamide
CID 9488854
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
2-[4-(4-phenylpiperazine-1-carbonyl)phenoxy]acetamide
CID 27671794
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 134030570
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55692442
2-(4-aminophenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 119902072
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
N-[2-(4-phenylpiperazin-1-yl)propyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167795317

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide (CID 76867651) is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide is CC(CNC(=O)C=Cc1ccc(OCC(N)=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is KVJFQSYACHMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-19(27-13-15-28(16-14-27)21-5-3-2-4-6-21)17-26-24(30)12-9-20-7-10-22(11-8-20)31-18-23(25)29/h2-12,19H,13-18H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 76867651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).