N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide

C19H28ClN3O2 — CID 108958212

IUPACN-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
SMILESCCC(C)NC(=O)C(C)(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-5-14(2)21-17(24)19(3,4)18(25)23-11-9-22(10-12-23)16-8-6-7-15(20)13-16/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,24)
InChIKeyFTIXFSZYPNTLCP-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.93
Rot. Bonds5

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

N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide (PubChem CID 108958212) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
PubChem CID108958212
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC NameN-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
SMILESCCC(C)NC(=O)C(C)(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-5-14(2)21-17(24)19(3,4)18(25)23-11-9-22(10-12-23)16-8-6-7-15(20)13-16/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,24)
InChIKeyFTIXFSZYPNTLCP-UHFFFAOYSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.93
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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
CID 62833198
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8529938
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109321239
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108965472
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
CID 108962129

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide (CID 108958212) is N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide is CCC(C)NC(=O)C(C)(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide?
The InChIKey is FTIXFSZYPNTLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-5-14(2)21-17(24)19(3,4)18(25)23-11-9-22(10-12-23)16-8-6-7-15(20)13-16/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,24).
What are the key properties of N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide?
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide has a molecular weight of 365.91 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108958212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).