hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

C21H32N2O6 — CID 3044643

IUPAChexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H30N2O2.C2H2O4/c1-2-3-4-8-15-23-18(22)19(20)11-13-21(14-12-19)16-17-9-6-5-7-10-17;3-1(4)2(5)6/h5-7,9-10H,2-4,8,11-16,20H2,1H3;(H,3,4)(H,5,6)
InChIKeyKNWIORMONYMBHQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds8

About hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044643) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namehexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044643
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namehexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H30N2O2.C2H2O4/c1-2-3-4-8-15-23-18(22)19(20)11-13-21(14-12-19)16-17-9-6-5-7-10-17;3-1(4)2(5)6/h5-7,9-10H,2-4,8,11-16,20H2,1H3;(H,3,4)(H,5,6)
InChIKeyKNWIORMONYMBHQ-UHFFFAOYSA-N
XLogP2.26
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044643) is hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is KNWIORMONYMBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.C2H2O4/c1-2-3-4-8-15-23-18(22)19(20)11-13-21(14-12-19)16-17-9-6-5-7-10-17;3-1(4)2(5)6/h5-7,9-10H,2-4,8,11-16,20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 408.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).