(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide

C21H22ClN3O2 — CID 46467837

IUPAC(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c(C)c1
InChIInChI=1S/C21H22ClN3O2/c1-14-3-4-16(15(2)11-14)5-8-20(26)24-17-6-7-19(18(22)12-17)25-10-9-23-21(27)13-25/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27)(H,24,26)/b8-5+
InChIKeyVXRLHAJJDBECPH-VMPITWQZSA-N
MW383.88 g/mol
LogP3.54
Rot. Bonds4

About (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide

(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 46467837) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID46467837
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c(C)c1
InChIInChI=1S/C21H22ClN3O2/c1-14-3-4-16(15(2)11-14)5-8-20(26)24-17-6-7-19(18(22)12-17)25-10-9-23-21(27)13-25/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27)(H,24,26)/b8-5+
InChIKeyVXRLHAJJDBECPH-VMPITWQZSA-N
XLogP3.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide (CID 46467837) is (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c(C)c1.
What is the InChIKey of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is VXRLHAJJDBECPH-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-3-4-16(15(2)11-14)5-8-20(26)24-17-6-7-19(18(22)12-17)25-10-9-23-21(27)13-25/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27)(H,24,26)/b8-5+.
What are the key properties of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 46467837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).