4-piperazin-1-ylbutyl 3-iminobutanoate

C12H23N3O2 — CID 54098958

IUPAC4-piperazin-1-ylbutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCN1CCNCC1
InChIInChI=1S/C12H23N3O2/c1-11(13)10-12(16)17-9-3-2-6-15-7-4-14-5-8-15/h13-14H,2-10H2,1H3/b13-11+
InChIKeyMZEIQSNSTPMBGX-ACCUITESSA-N
MW241.33 g/mol
LogP0.64
Rot. Bonds7

About 4-piperazin-1-ylbutyl 3-iminobutanoate

4-piperazin-1-ylbutyl 3-iminobutanoate (PubChem CID 54098958) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-piperazin-1-ylbutyl 3-iminobutanoate.

Molecular Properties

Compound Name4-piperazin-1-ylbutyl 3-iminobutanoate
PubChem CID54098958
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-piperazin-1-ylbutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCCN1CCNCC1
InChIInChI=1S/C12H23N3O2/c1-11(13)10-12(16)17-9-3-2-6-15-7-4-14-5-8-15/h13-14H,2-10H2,1H3/b13-11+
InChIKeyMZEIQSNSTPMBGX-ACCUITESSA-N
XLogP0.64
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Piperazinebutanoic acid, ethyl ester
CID 10798105
Ethyl 2-(4-methylpiperazin-2-yl)acetate
CID 12896138
Propyl 4-piperazin-1-ylbutanoate
CID 53812529
2-Piperazin-1-ylethyl 3-iminobutanoate
CID 54131239
Ethyl 4-(2-methylpiperazin-1-yl)butanoate
CID 66915157
Ethyl 2-(1-methylpiperazin-2-yl)acetate
CID 68440351
1-Piperazinebutanoic acid ethyl ester hydrochloride
CID 70084996
4-Piperazin-1-ylbutyl acetate
CID 144201607
Butyl 4-piperazin-1-ylbutanoate
CID 175819494
Ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate
CID 4575872
ethyl 2-[(2S)-1,4-dimethylpiperazine-1,4-diium-2-yl]acetate
CID 6978993
ethyl 2-[(2R)-1,4-dimethylpiperazine-1,4-diium-2-yl]acetate
CID 7106894

Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylbutyl 3-iminobutanoate?
The IUPAC name of 4-piperazin-1-ylbutyl 3-iminobutanoate (CID 54098958) is 4-piperazin-1-ylbutyl 3-iminobutanoate.
What is the SMILES notation for 4-piperazin-1-ylbutyl 3-iminobutanoate?
The canonical SMILES for 4-piperazin-1-ylbutyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCCN1CCNCC1.
What is the InChIKey of 4-piperazin-1-ylbutyl 3-iminobutanoate?
The InChIKey is MZEIQSNSTPMBGX-ACCUITESSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-11(13)10-12(16)17-9-3-2-6-15-7-4-14-5-8-15/h13-14H,2-10H2,1H3/b13-11+.
What are the key properties of 4-piperazin-1-ylbutyl 3-iminobutanoate?
4-piperazin-1-ylbutyl 3-iminobutanoate has a molecular weight of 241.33 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-ylbutyl 3-iminobutanoate is sourced from PubChem (CID 54098958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).