[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate

C19H20ClN2O2+ — CID 6939197

IUPAC[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
SMILESO=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyLMHLJQFNILUROU-UHFFFAOYSA-O
MW343.83 g/mol
LogP2.73
Rot. Bonds4

About [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate

[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate (PubChem CID 6939197) has the molecular formula C19H20ClN2O2+ and a molecular weight of 343.83 g/mol. Its IUPAC name is [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
PubChem CID6939197
Molecular FormulaC19H20ClN2O2+
Molecular Weight343.83 g/mol
Exact Mass343.12
IUPAC Name[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
SMILESO=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyLMHLJQFNILUROU-UHFFFAOYSA-O
XLogP2.73
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate?
The IUPAC name of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate (CID 6939197) is [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate.
What is the SMILES notation for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate?
The canonical SMILES for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate is O=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate?
The InChIKey is LMHLJQFNILUROU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1.
What are the key properties of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate?
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate has a molecular weight of 343.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate is sourced from PubChem (CID 6939197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).