butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate

C16H21ClN2O3 — CID 108567983

IUPACbutyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-2-3-11-22-16(21)19-9-7-18(8-10-19)15(20)13-5-4-6-14(17)12-13/h4-6,12H,2-3,7-11H2,1H3
InChIKeyNIGWNUXWJUJGBC-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.03
Rot. Bonds4

About butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate

butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate (PubChem CID 108567983) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
PubChem CID108567983
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebutyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-2-3-11-22-16(21)19-9-7-18(8-10-19)15(20)13-5-4-6-14(17)12-13/h4-6,12H,2-3,7-11H2,1H3
InChIKeyNIGWNUXWJUJGBC-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
butyl aziridine-1-carboxylate
CID 12641
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate (CID 108567983) is butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate?
The InChIKey is NIGWNUXWJUJGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-2-3-11-22-16(21)19-9-7-18(8-10-19)15(20)13-5-4-6-14(17)12-13/h4-6,12H,2-3,7-11H2,1H3.
What are the key properties of butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate?
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).