benzyl 3-amino-4-piperazin-1-ylbenzoate

C18H21N3O2 — CID 174469853

IUPACbenzyl 3-amino-4-piperazin-1-ylbenzoate
SMILESNc1cc(C(=O)OCc2ccccc2)ccc1N1CCNCC1
InChIInChI=1S/C18H21N3O2/c19-16-12-15(6-7-17(16)21-10-8-20-9-11-21)18(22)23-13-14-4-2-1-3-5-14/h1-7,12,20H,8-11,13,19H2
InChIKeyPNNVYFHMHKBRMI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.04
Rot. Bonds4

About benzyl 3-amino-4-piperazin-1-ylbenzoate

benzyl 3-amino-4-piperazin-1-ylbenzoate (PubChem CID 174469853) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 3-amino-4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-piperazin-1-ylbenzoate
PubChem CID174469853
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl 3-amino-4-piperazin-1-ylbenzoate
SMILESNc1cc(C(=O)OCc2ccccc2)ccc1N1CCNCC1
InChIInChI=1S/C18H21N3O2/c19-16-12-15(6-7-17(16)21-10-8-20-9-11-21)18(22)23-13-14-4-2-1-3-5-14/h1-7,12,20H,8-11,13,19H2
InChIKeyPNNVYFHMHKBRMI-UHFFFAOYSA-N
XLogP2.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-piperazin-1-ylbenzoate?
The IUPAC name of benzyl 3-amino-4-piperazin-1-ylbenzoate (CID 174469853) is benzyl 3-amino-4-piperazin-1-ylbenzoate.
What is the SMILES notation for benzyl 3-amino-4-piperazin-1-ylbenzoate?
The canonical SMILES for benzyl 3-amino-4-piperazin-1-ylbenzoate is Nc1cc(C(=O)OCc2ccccc2)ccc1N1CCNCC1.
What is the InChIKey of benzyl 3-amino-4-piperazin-1-ylbenzoate?
The InChIKey is PNNVYFHMHKBRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-16-12-15(6-7-17(16)21-10-8-20-9-11-21)18(22)23-13-14-4-2-1-3-5-14/h1-7,12,20H,8-11,13,19H2.
What are the key properties of benzyl 3-amino-4-piperazin-1-ylbenzoate?
benzyl 3-amino-4-piperazin-1-ylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-piperazin-1-ylbenzoate is sourced from PubChem (CID 174469853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).