N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide

C22H22ClN5O4 — CID 55661931

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1=O
InChIInChI=1S/C22H22ClN5O4/c1-2-27-21(31)15-5-3-4-6-17(15)28(22(27)32)13-20(30)25-14-7-8-18(16(23)11-14)26-10-9-24-19(29)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyZPIXDWLSQPQYIN-UHFFFAOYSA-N
MW455.90 g/mol
LogP1.41
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide (PubChem CID 55661931) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
PubChem CID55661931
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1=O
InChIInChI=1S/C22H22ClN5O4/c1-2-27-21(31)15-5-3-4-6-17(15)28(22(27)32)13-20(30)25-14-7-8-18(16(23)11-14)26-10-9-24-19(29)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyZPIXDWLSQPQYIN-UHFFFAOYSA-N
XLogP1.41
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 55710718
N-(3,5-dichlorophenyl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 26465857
2-chloro-N,N-diethyl-4-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]amino]benzamide
CID 55673325
N-(3-bromophenyl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 26465653
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55710834
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55661987
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6502231
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 38842169
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide
CID 55987560
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide (CID 55661931) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide is CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1=O.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The InChIKey is ZPIXDWLSQPQYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-2-27-21(31)15-5-3-4-6-17(15)28(22(27)32)13-20(30)25-14-7-8-18(16(23)11-14)26-10-9-24-19(29)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide has a molecular weight of 455.90 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide is sourced from PubChem (CID 55661931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).