N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide

C21H24ClN5O3 — CID 55850883

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN5O3/c1-13(2)24-21(30)26-15-5-3-14(4-6-15)20(29)25-16-7-8-18(17(22)11-16)27-10-9-23-19(28)12-27/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,28)(H,25,29)(H2,24,26,30)
InChIKeyUNCBAZJWIVQVKV-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.06
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 55850883) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
PubChem CID55850883
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN5O3/c1-13(2)24-21(30)26-15-5-3-14(4-6-15)20(29)25-16-7-8-18(17(22)11-16)27-10-9-23-19(28)12-27/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,28)(H,25,29)(H2,24,26,30)
InChIKeyUNCBAZJWIVQVKV-UHFFFAOYSA-N
XLogP3.06
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.06
H-Bond Donors ≤ 54
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

4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
CID 55746489
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
4-[(E)-3-[3-chloro-4-(3-oxopiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55710568
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide (CID 55850883) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide is CC(C)NC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is UNCBAZJWIVQVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-13(2)24-21(30)26-15-5-3-14(4-6-15)20(29)25-16-7-8-18(17(22)11-16)27-10-9-23-19(28)12-27/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,28)(H,25,29)(H2,24,26,30).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 429.91 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 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]-4-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 55850883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).