2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride

C16H20ClNO4-2 — CID 18386676

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
SMILESCl.O=C([O-])C(CC1CCN(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C16H21NO4.ClH/c18-15(19)14(16(20)21)10-12-6-8-17(9-7-12)11-13-4-2-1-3-5-13;/h1-5,12,14H,6-11H2,(H,18,19)(H,20,21);1H/p-2
InChIKeyKDVLFAVYKDSIEE-UHFFFAOYSA-L
MW325.79 g/mol
LogP-0.17
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride

2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride (PubChem CID 18386676) has the molecular formula C16H20ClNO4-2 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
PubChem CID18386676
Molecular FormulaC16H20ClNO4-2
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
SMILESCl.O=C([O-])C(CC1CCN(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C16H21NO4.ClH/c18-15(19)14(16(20)21)10-12-6-8-17(9-7-12)11-13-4-2-1-3-5-13;/h1-5,12,14H,6-11H2,(H,18,19)(H,20,21);1H/p-2
InChIKeyKDVLFAVYKDSIEE-UHFFFAOYSA-L
XLogP-0.17
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-methylbutan-2-amine
CID 83983169
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
2-(1-benzylpiperidin-4-yl)-1-(3-chlorothiophen-2-yl)ethanol
CID 22248178
(2E)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxyiminoacetamide;hydrochloride
CID 73335428
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride (CID 18386676) is 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride is Cl.O=C([O-])C(CC1CCN(Cc2ccccc2)CC1)C(=O)[O-].
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride?
The InChIKey is KDVLFAVYKDSIEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21NO4.ClH/c18-15(19)14(16(20)21)10-12-6-8-17(9-7-12)11-13-4-2-1-3-5-13;/h1-5,12,14H,6-11H2,(H,18,19)(H,20,21);1H/p-2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride?
2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride has a molecular weight of 325.79 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride is sourced from PubChem (CID 18386676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).