4-butan-2-ylpiperazine-1-carbonyl chloride

C9H17ClN2O — CID 79887170

IUPAC4-butan-2-ylpiperazine-1-carbonyl chloride
SMILESCCC(C)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-3-8(2)11-4-6-12(7-5-11)9(10)13/h8H,3-7H2,1-2H3
InChIKeyJBYWRRPSRMJIJZ-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.76
Rot. Bonds2

About 4-butan-2-ylpiperazine-1-carbonyl chloride

4-butan-2-ylpiperazine-1-carbonyl chloride (PubChem CID 79887170) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 4-butan-2-ylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-butan-2-ylpiperazine-1-carbonyl chloride
PubChem CID79887170
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name4-butan-2-ylpiperazine-1-carbonyl chloride
SMILESCCC(C)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-3-8(2)11-4-6-12(7-5-11)9(10)13/h8H,3-7H2,1-2H3
InChIKeyJBYWRRPSRMJIJZ-UHFFFAOYSA-N
XLogP1.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
CID 114328618
4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide
CID 62778045
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
(4-butan-2-ylpiperazin-1-yl)-(4-ethylpiperidin-1-yl)methanone
CID 176984609
1-(4-butan-2-ylpiperazin-1-yl)-4-hydroxy-2-methylidenebutan-1-one
CID 167091632
[1-(aminomethyl)cyclopropyl]-(4-butan-2-ylpiperazin-1-yl)methanone
CID 80588050
2-[(4-butan-2-ylpiperazine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 62775745
3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
CID 79407769
(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
CID 62776003
(4-aminocyclopent-2-en-1-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 79207806
1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone
CID 91597919

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylpiperazine-1-carbonyl chloride?
The IUPAC name of 4-butan-2-ylpiperazine-1-carbonyl chloride (CID 79887170) is 4-butan-2-ylpiperazine-1-carbonyl chloride.
What is the SMILES notation for 4-butan-2-ylpiperazine-1-carbonyl chloride?
The canonical SMILES for 4-butan-2-ylpiperazine-1-carbonyl chloride is CCC(C)N1CCN(C(=O)Cl)CC1.
What is the InChIKey of 4-butan-2-ylpiperazine-1-carbonyl chloride?
The InChIKey is JBYWRRPSRMJIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-3-8(2)11-4-6-12(7-5-11)9(10)13/h8H,3-7H2,1-2H3.
What are the key properties of 4-butan-2-ylpiperazine-1-carbonyl chloride?
4-butan-2-ylpiperazine-1-carbonyl chloride has a molecular weight of 204.70 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 79887170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).