N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide

C20H22ClN3O2 — CID 108949428

IUPACN-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O2/c1-15-17(21)8-5-9-18(15)22-19(25)14-20(26)24-12-10-23(11-13-24)16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyJVDDAUZDLFMYHN-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.33
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide

N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 108949428) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID108949428
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC NameN-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O2/c1-15-17(21)8-5-9-18(15)22-19(25)14-20(26)24-12-10-23(11-13-24)16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyJVDDAUZDLFMYHN-UHFFFAOYSA-N
XLogP3.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949524
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
CID 171154325
N-(3-chloro-2-methylphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138436
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
N-(2-ethylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950439
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
2-(2,3-dichloroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002179
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
CID 108950654
N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
CID 131894427
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide (CID 108949428) is N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide is Cc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is JVDDAUZDLFMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-15-17(21)8-5-9-18(15)22-19(25)14-20(26)24-12-10-23(11-13-24)16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 371.87 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).