methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate

C15H23N3O2 — CID 43461626

IUPACmethyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-20-15(19)3-2-8-17-9-11-18(12-10-17)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12,16H2,1H3
InChIKeyRXXVLYHRMSXOGW-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.34
Rot. Bonds5

About methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate

methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate (PubChem CID 43461626) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate
PubChem CID43461626
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-20-15(19)3-2-8-17-9-11-18(12-10-17)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12,16H2,1H3
InChIKeyRXXVLYHRMSXOGW-UHFFFAOYSA-N
XLogP1.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate (CID 43461626) is methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate?
The InChIKey is RXXVLYHRMSXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-20-15(19)3-2-8-17-9-11-18(12-10-17)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12,16H2,1H3.
What are the key properties of methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate?
methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate has a molecular weight of 277.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-aminophenyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 43461626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).