N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

C17H22ClN3O3 — CID 108961025

IUPACN-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccccc1Cl)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H22ClN3O3/c1-17(2,16(24)21-9-7-20(12-22)8-10-21)15(23)19-11-13-5-3-4-6-14(13)18/h3-6,12H,7-11H2,1-2H3,(H,19,23)
InChIKeyNHBFTMOKZPARJQ-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.28
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961025) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961025
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccccc1Cl)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H22ClN3O3/c1-17(2,16(24)21-9-7-20(12-22)8-10-21)15(23)19-11-13-5-3-4-6-14(13)18/h3-6,12H,7-11H2,1-2H3,(H,19,23)
InChIKeyNHBFTMOKZPARJQ-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961716
N-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108962699
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-2-methylpropanamide
CID 71847666
N-[(2-chlorophenyl)methyl]-N'-(2-methoxyethyl)-2,2-dimethylpropanediamide
CID 108959459
N-[(2-chlorophenyl)methyl]-2,2-dimethyl-N'-pentylpropanediamide
CID 108962686
N-[(2-chlorophenyl)methyl]-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962520
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
N-[(2-chlorophenyl)methyl]-N'-(2,6-difluorophenyl)-2,2-dimethylpropanediamide
CID 108962767
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961688

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108961025) is N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is CC(C)(C(=O)NCc1ccccc1Cl)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is NHBFTMOKZPARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-17(2,16(24)21-9-7-20(12-22)8-10-21)15(23)19-11-13-5-3-4-6-14(13)18/h3-6,12H,7-11H2,1-2H3,(H,19,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 351.83 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).