N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

C22H23ClN4O3 — CID 46467787

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1
InChIInChI=1S/C22H23ClN4O3/c1-13-9-17(13)22(30)26-15-4-2-3-14(10-15)21(29)25-16-5-6-19(18(23)11-16)27-8-7-24-20(28)12-27/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeySRMZSPILRQGAFW-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.12
Rot. Bonds5

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

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (PubChem CID 46467787) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
PubChem CID46467787
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1
InChIInChI=1S/C22H23ClN4O3/c1-13-9-17(13)22(30)26-15-4-2-3-14(10-15)21(29)25-16-5-6-19(18(23)11-16)27-8-7-24-20(28)12-27/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeySRMZSPILRQGAFW-UHFFFAOYSA-N
XLogP3.12
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.12
H-Bond Donors ≤ 53
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

N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
4-[(2-methylcyclopropanecarbonyl)amino]-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46473729
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 86851777
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-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084057
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (CID 46467787) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is CC1CC1C(=O)Nc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The InChIKey is SRMZSPILRQGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13-9-17(13)22(30)26-15-4-2-3-14(10-15)21(29)25-16-5-6-19(18(23)11-16)27-8-7-24-20(28)12-27/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 426.90 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 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]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 46467787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).