ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate

C19H27N3O4 — CID 108965342

IUPACethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-26-18(25)22-11-9-21(10-12-22)17(24)19(3,4)16(23)20-15-8-6-7-14(2)13-15/h6-8,13H,5,9-12H2,1-4H3,(H,20,23)
InChIKeyUMZJRGYAEJZMSK-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.26
Rot. Bonds4

About ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108965342) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108965342
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-26-18(25)22-11-9-21(10-12-22)17(24)19(3,4)16(23)20-15-8-6-7-14(2)13-15/h6-8,13H,5,9-12H2,1-4H3,(H,20,23)
InChIKeyUMZJRGYAEJZMSK-UHFFFAOYSA-N
XLogP2.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.26
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

3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108960915
2,2-dimethyl-N-(3-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108959884
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965347
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965460
3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965538
ethyl 4-[[2-(3-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003606
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
3-(4-acetylpiperazin-1-yl)-N-(3-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961269
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108965342) is ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is UMZJRGYAEJZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-26-18(25)22-11-9-21(10-12-22)17(24)19(3,4)16(23)20-15-8-6-7-14(2)13-15/h6-8,13H,5,9-12H2,1-4H3,(H,20,23).
What are the key properties of ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108965342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).