(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

C18H27ClN2O3 — CID 10066755

IUPAC(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCCCCN1CCC(COC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C18H27ClN2O3/c1-3-4-7-21-8-5-13(6-9-21)12-24-18(22)14-10-15(19)16(20)11-17(14)23-2/h10-11,13H,3-9,12,20H2,1-2H3
InChIKeyGWWOKVLKIOEAIY-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.60
Rot. Bonds7

About (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10066755) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10066755
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCCCCN1CCC(COC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C18H27ClN2O3/c1-3-4-7-21-8-5-13(6-9-21)12-24-18(22)14-10-15(19)16(20)11-17(14)23-2/h10-11,13H,3-9,12,20H2,1-2H3
InChIKeyGWWOKVLKIOEAIY-UHFFFAOYSA-N
XLogP3.60
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (CID 10066755) is (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is CCCCN1CCC(COC(=O)c2cc(Cl)c(N)cc2OC)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is GWWOKVLKIOEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-3-4-7-21-8-5-13(6-9-21)12-24-18(22)14-10-15(19)16(20)11-17(14)23-2/h10-11,13H,3-9,12,20H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
(1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 354.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10066755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).