2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate

C17H23ClN2O4 — CID 108569116

IUPAC2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
SMILESO=C(CCCOc1ccccc1)N1CCN(C(=O)OCCCl)CC1
InChIInChI=1S/C17H23ClN2O4/c18-8-14-24-17(22)20-11-9-19(10-12-20)16(21)7-4-13-23-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeySZSHSQUYQBHQOT-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.37
Rot. Bonds7

About 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate

2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate (PubChem CID 108569116) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
PubChem CID108569116
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
SMILESO=C(CCCOc1ccccc1)N1CCN(C(=O)OCCCl)CC1
InChIInChI=1S/C17H23ClN2O4/c18-8-14-24-17(22)20-11-9-19(10-12-20)16(21)7-4-13-23-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeySZSHSQUYQBHQOT-UHFFFAOYSA-N
XLogP2.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate?
The IUPAC name of 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate (CID 108569116) is 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate?
The canonical SMILES for 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate is O=C(CCCOc1ccccc1)N1CCN(C(=O)OCCCl)CC1.
What is the InChIKey of 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate?
The InChIKey is SZSHSQUYQBHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c18-8-14-24-17(22)20-11-9-19(10-12-20)16(21)7-4-13-23-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2.
What are the key properties of 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate?
2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108569116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).