N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

C15H18ClN3O4 — CID 108944777

IUPACN-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H18ClN3O4/c1-23-13-3-2-11(16)8-12(13)17-14(21)9-15(22)19-6-4-18(10-20)5-7-19/h2-3,8,10H,4-7,9H2,1H3,(H,17,21)
InChIKeyVSGWPVLOYMNPRE-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.98
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944777) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944777
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H18ClN3O4/c1-23-13-3-2-11(16)8-12(13)17-14(21)9-15(22)19-6-4-18(10-20)5-7-19/h2-3,8,10H,4-7,9H2,1H3,(H,17,21)
InChIKeyVSGWPVLOYMNPRE-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944709
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254548
4-[6-(5-chloro-2-methoxyanilino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109117020
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
N-(5-chloro-2-methoxyphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998151
4-[4-(5-chloro-2-methoxyanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208801

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (CID 108944777) is N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is COc1ccc(Cl)cc1NC(=O)CC(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is VSGWPVLOYMNPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-23-13-3-2-11(16)8-12(13)17-14(21)9-15(22)19-6-4-18(10-20)5-7-19/h2-3,8,10H,4-7,9H2,1H3,(H,17,21).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 339.78 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).