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

C19H27N3O4 — CID 108961528

IUPACethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-18(25)22-12-10-21(11-13-22)17(24)19(2,3)16(23)20-14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H,20,23)
InChIKeyOIAITGVQCMEWCI-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.63
Rot. Bonds5

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

ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108961528) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108961528
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-18(25)22-12-10-21(11-13-22)17(24)19(2,3)16(23)20-14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H,20,23)
InChIKeyOIAITGVQCMEWCI-UHFFFAOYSA-N
XLogP1.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.63
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

ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
CID 108957032
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965342
ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 134914995
3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108960862
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108960695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (CID 108961528) is ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is OIAITGVQCMEWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-26-18(25)22-12-10-21(11-13-22)17(24)19(2,3)16(23)20-14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H,20,23).
What are the key properties of ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108961528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).