butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate

C17H23ClN2O4 — CID 108568498

IUPACbutyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H23ClN2O4/c1-3-4-11-24-17(22)20-9-7-19(8-10-20)16(21)14-12-13(18)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyNOBLMOBKBRTQKL-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.04
Rot. Bonds5

About butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate

butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate (PubChem CID 108568498) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
PubChem CID108568498
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namebutyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H23ClN2O4/c1-3-4-11-24-17(22)20-9-7-19(8-10-20)16(21)14-12-13(18)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyNOBLMOBKBRTQKL-UHFFFAOYSA-N
XLogP3.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 95112221

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate (CID 108568498) is butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is NOBLMOBKBRTQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-4-11-24-17(22)20-9-7-19(8-10-20)16(21)14-12-13(18)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate?
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108568498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).