(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate

C18H27ClN2O3 — CID 67828655

IUPAC(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate
SMILESCCCCN1CC(Cl)C(N)(COC(=O)c2ccccc2)CC1OC
InChIInChI=1S/C18H27ClN2O3/c1-3-4-10-21-12-15(19)18(20,11-16(21)23-2)13-24-17(22)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13,20H2,1-2H3
InChIKeyBEOKYDWIJYGFKJ-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.63
Rot. Bonds7

About (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate

(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate (PubChem CID 67828655) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate.

Molecular Properties

Compound Name(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate
PubChem CID67828655
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate
SMILESCCCCN1CC(Cl)C(N)(COC(=O)c2ccccc2)CC1OC
InChIInChI=1S/C18H27ClN2O3/c1-3-4-10-21-12-15(19)18(20,11-16(21)23-2)13-24-17(22)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13,20H2,1-2H3
InChIKeyBEOKYDWIJYGFKJ-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)methyl benzoate
CID 10465127
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
CID 177154749
[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
CID 56976613
methyl benzoate;pentane
CID 142510193
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
3-hexylundecyl benzoate
CID 134363944
(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
CID 101031075
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate?
The IUPAC name of (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate (CID 67828655) is (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate.
What is the SMILES notation for (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate?
The canonical SMILES for (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate is CCCCN1CC(Cl)C(N)(COC(=O)c2ccccc2)CC1OC.
What is the InChIKey of (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate?
The InChIKey is BEOKYDWIJYGFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-3-4-10-21-12-15(19)18(20,11-16(21)23-2)13-24-17(22)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13,20H2,1-2H3.
What are the key properties of (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate?
(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate has a molecular weight of 354.88 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate is sourced from PubChem (CID 67828655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).