diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate

C18H33N3O5 — CID 23206148

IUPACdiethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCN1CCN(C)CC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H33N3O5/c1-5-25-16(23)18(19-15(3)22,17(24)26-6-2)9-7-8-10-21-13-11-20(4)12-14-21/h5-14H2,1-4H3,(H,19,22)
InChIKeyQNDYKWKRUJKJHW-UHFFFAOYSA-N
MW371.48 g/mol
LogP0.41
Rot. Bonds10

About diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate

diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate (PubChem CID 23206148) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
PubChem CID23206148
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Namediethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCN1CCN(C)CC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H33N3O5/c1-5-25-16(23)18(19-15(3)22,17(24)26-6-2)9-7-8-10-21-13-11-20(4)12-14-21/h5-14H2,1-4H3,(H,19,22)
InChIKeyQNDYKWKRUJKJHW-UHFFFAOYSA-N
XLogP0.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl acetamido[4-[2-oxo-3-oxazolidinyl]butyl]malonate
CID 537221
Diethyl 1-acetylpiperidine-2,2-dicarboxylate
CID 85844311
1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate
CID 20585439
2-Acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid
CID 22401127
Diethyl 2-acetamido-2-(4-morpholin-4-ylbutyl)propanedioate
CID 23206144
Diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate
CID 23206145
Diethyl 2-acetamido-2-(3-morpholin-4-ylpropyl)propanedioate
CID 23206147
Diethyl 2-acetamido-2-(4-piperidin-1-ylbutyl)propanedioate
CID 23206150
2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
CID 70286402
2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
CID 70289204
butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate
CID 71028655
[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate
CID 90378348

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate (CID 23206148) is diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate is CCOC(=O)C(CCCCN1CCN(C)CC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The InChIKey is QNDYKWKRUJKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-5-25-16(23)18(19-15(3)22,17(24)26-6-2)9-7-8-10-21-13-11-20(4)12-14-21/h5-14H2,1-4H3,(H,19,22).
What are the key properties of diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate has a molecular weight of 371.48 g/mol, XLogP of 0.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate is sourced from PubChem (CID 23206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).