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

C21H22ClN5O2 — CID 55710718

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
SMILESCCc1nc2ccccc2n1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2/c1-2-19-25-16-5-3-4-6-18(16)27(19)13-21(29)24-14-7-8-17(15(22)11-14)26-10-9-23-20(28)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyHXOUXSCGQKZRFG-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.83
Rot. Bonds5

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

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide (PubChem CID 55710718) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
PubChem CID55710718
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
SMILESCCc1nc2ccccc2n1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2/c1-2-19-25-16-5-3-4-6-18(16)27(19)13-21(29)24-14-7-8-17(15(22)11-14)26-10-9-23-20(28)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyHXOUXSCGQKZRFG-UHFFFAOYSA-N
XLogP2.83
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55661931
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
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-(diethylamino)-2-phenylacetamide
CID 56540897
N-(4-ethoxyphenyl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 3460449
2-(2-ethylbenzimidazol-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 27335104
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
2-(2-ethylbenzimidazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39673621
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide (CID 55710718) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide is CCc1nc2ccccc2n1CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide?
The InChIKey is HXOUXSCGQKZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-2-19-25-16-5-3-4-6-18(16)27(19)13-21(29)24-14-7-8-17(15(22)11-14)26-10-9-23-20(28)12-26/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide has a molecular weight of 411.89 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 55710718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).