2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate

C20H30N2O4 — CID 108569006

IUPAC2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)OCC(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O4/c1-16(2)15-26-20(24)22-12-10-21(11-13-22)19(23)5-4-14-25-18-8-6-17(3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyULGCBRPRPQOAMG-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.09
Rot. Bonds7

About 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate

2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate (PubChem CID 108569006) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
PubChem CID108569006
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)OCC(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O4/c1-16(2)15-26-20(24)22-12-10-21(11-13-22)19(23)5-4-14-25-18-8-6-17(3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyULGCBRPRPQOAMG-UHFFFAOYSA-N
XLogP3.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.09
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

3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate (CID 108569006) is 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate is Cc1ccc(OCCCC(=O)N2CCN(C(=O)OCC(C)C)CC2)cc1.
What is the InChIKey of 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The InChIKey is ULGCBRPRPQOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-16(2)15-26-20(24)22-12-10-21(11-13-22)19(23)5-4-14-25-18-8-6-17(3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate?
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108569006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).