N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide

C21H31ClN4O2 — CID 131894427

IUPACN-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
SMILESCCN1CCN(C2CCN(C(=O)CC(=O)Nc3cccc(Cl)c3C)CC2)CC1
InChIInChI=1S/C21H31ClN4O2/c1-3-24-11-13-25(14-12-24)17-7-9-26(10-8-17)21(28)15-20(27)23-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,27)
InChIKeyXRRNEAVDULZPMQ-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.61
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide

N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide (PubChem CID 131894427) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
PubChem CID131894427
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
SMILESCCN1CCN(C2CCN(C(=O)CC(=O)Nc3cccc(Cl)c3C)CC2)CC1
InChIInChI=1S/C21H31ClN4O2/c1-3-24-11-13-25(14-12-24)17-7-9-26(10-8-17)21(28)15-20(27)23-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,27)
InChIKeyXRRNEAVDULZPMQ-UHFFFAOYSA-N
XLogP2.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 22199009
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949524
N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
CID 50983685
1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
CID 23609245
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
2-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735131
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
CID 111726029

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide (CID 131894427) is N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide is CCN1CCN(C2CCN(C(=O)CC(=O)Nc3cccc(Cl)c3C)CC2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide?
The InChIKey is XRRNEAVDULZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O2/c1-3-24-11-13-25(14-12-24)17-7-9-26(10-8-17)21(28)15-20(27)23-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide?
N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide has a molecular weight of 406.96 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 131894427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).