butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate

C18H29N3O4 — CID 54817891

IUPACbutyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESC=CCN(CC=C)CC(=O)N1CCNC(=O)C1CC(=O)OCCCC
InChIInChI=1S/C18H29N3O4/c1-4-7-12-25-17(23)13-15-18(24)19-8-11-21(15)16(22)14-20(9-5-2)10-6-3/h5-6,15H,2-4,7-14H2,1H3,(H,19,24)
InChIKeyRIYUNGXBFNFGTR-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.72
Rot. Bonds11

About butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54817891) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54817891
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namebutyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESC=CCN(CC=C)CC(=O)N1CCNC(=O)C1CC(=O)OCCCC
InChIInChI=1S/C18H29N3O4/c1-4-7-12-25-17(23)13-15-18(24)19-8-11-21(15)16(22)14-20(9-5-2)10-6-3/h5-6,15H,2-4,7-14H2,1H3,(H,19,24)
InChIKeyRIYUNGXBFNFGTR-UHFFFAOYSA-N
XLogP0.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate 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

Ethyl 2-(3,6-dioxopiperazin-2-yl)acetate
CID 355561
Methyl 2-(3-oxo-1-propanoylpiperazin-2-yl)acetate
CID 2959122
2-Methoxyethyl 2-(3-oxo-2-piperazinyl)acetate
CID 4779116
Ethyl (5-methyl-3-oxopiperazin-2-yl)acetate
CID 74889538
2,5-Diketopiperazin-3,6-diessigsaurediathylester
CID 129642751
Ethyl 2-[4-(2-fluoroethyl)-3-oxopiperazin-2-yl]acetate
CID 110283306
Butyl 2-(3-oxopiperazin-2-yl)acetate
CID 3308359
2-methoxyethyl [(S)-3-oxo-2-piperazinyl]acetate
CID 9319831
Propyl 2-(3-oxopiperazin-2-yl)acetate
CID 4777781
2-(2-Ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylic acid
CID 19422557
Ethyl 3-[3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]propanoate
CID 19602763
Boc-Asp(OtBu)-N(allyl)Gly-OEt
CID 22852533

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54817891) is butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate is C=CCN(CC=C)CC(=O)N1CCNC(=O)C1CC(=O)OCCCC.
What is the InChIKey of butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is RIYUNGXBFNFGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-4-7-12-25-17(23)13-15-18(24)19-8-11-21(15)16(22)14-20(9-5-2)10-6-3/h5-6,15H,2-4,7-14H2,1H3,(H,19,24).
What are the key properties of butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 0.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54817891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).