N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C21H19ClN4O3 — CID 55710834

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H19ClN4O3/c1-13-15-4-2-3-5-16(15)21(29)26(13)12-20(28)24-14-6-7-18(17(22)10-14)25-9-8-23-19(27)11-25/h2-7,10H,1,8-9,11-12H2,(H,23,27)(H,24,28)
InChIKeyIYVDEGPCMFDHJZ-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.34
Rot. Bonds4

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 55710834) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID55710834
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H19ClN4O3/c1-13-15-4-2-3-5-16(15)21(29)26(13)12-20(28)24-14-6-7-18(17(22)10-14)25-9-8-23-19(27)11-25/h2-7,10H,1,8-9,11-12H2,(H,23,27)(H,24,28)
InChIKeyIYVDEGPCMFDHJZ-UHFFFAOYSA-N
XLogP2.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
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2-(1-methylidene-3-oxoisoindol-2-yl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
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2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 55710834) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is IYVDEGPCMFDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-15-4-2-3-5-16(15)21(29)26(13)12-20(28)24-14-6-7-18(17(22)10-14)25-9-8-23-19(27)11-25/h2-7,10H,1,8-9,11-12H2,(H,23,27)(H,24,28).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 410.86 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55710834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).