(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate

C17H25ClN2O2 — CID 20989

IUPAC(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-3-4-9-19-13-5-6-15(16(18)12-13)17(21)22-14-7-10-20(2)11-8-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3
InChIKeyWROMRZIXHGGSBM-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.80
Rot. Bonds6

About (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate

(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate (PubChem CID 20989) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate
PubChem CID20989
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-3-4-9-19-13-5-6-15(16(18)12-13)17(21)22-14-7-10-20(2)11-8-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3
InChIKeyWROMRZIXHGGSBM-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.80
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)-2-chlorobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate (CID 20989) is (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate is CCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate?
The InChIKey is WROMRZIXHGGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-3-4-9-19-13-5-6-15(16(18)12-13)17(21)22-14-7-10-20(2)11-8-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate?
(1-methylpiperidin-4-yl) 4-(butylamino)-2-chlorobenzoate has a molecular weight of 324.85 g/mol, XLogP of 3.80, 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)-2-chlorobenzoate is sourced from PubChem (CID 20989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).