(1-methylpiperidin-4-yl) 4-(butylamino)benzoate

C17H26N2O2 — CID 23551

IUPAC(1-methylpiperidin-4-yl) 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3
InChIKeyAROAGUCPXICSGW-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.15
Rot. Bonds6

About (1-methylpiperidin-4-yl) 4-(butylamino)benzoate

(1-methylpiperidin-4-yl) 4-(butylamino)benzoate (PubChem CID 23551) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-(butylamino)benzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-(butylamino)benzoate
PubChem CID23551
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(1-methylpiperidin-4-yl) 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3
InChIKeyAROAGUCPXICSGW-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-(butylamino)benzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-(butylamino)benzoate (CID 23551) is (1-methylpiperidin-4-yl) 4-(butylamino)benzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-(butylamino)benzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-(butylamino)benzoate is CCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-(butylamino)benzoate?
The InChIKey is AROAGUCPXICSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-(butylamino)benzoate?
(1-methylpiperidin-4-yl) 4-(butylamino)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-(butylamino)benzoate is sourced from PubChem (CID 23551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).