2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid

C23H29BrN2O5 — CID 17369361

IUPAC2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O.C2H2O4/c1-2-24(15-17-6-4-3-5-7-17)20-10-12-23(13-11-20)16-18-14-19(22)8-9-21(18)25;3-1(4)2(5)6/h3-9,14,20,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZXCVEHRYSFGRQC-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.80
Rot. Bonds6

About 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid

2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid (PubChem CID 17369361) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid.

Molecular Properties

Compound Name2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid
PubChem CID17369361
Molecular FormulaC23H29BrN2O5
Molecular Weight493.40 g/mol
Exact Mass492.13
IUPAC Name2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O.C2H2O4/c1-2-24(15-17-6-4-3-5-7-17)20-10-12-23(13-11-20)16-18-14-19(22)8-9-21(18)25;3-1(4)2(5)6/h3-9,14,20,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZXCVEHRYSFGRQC-UHFFFAOYSA-N
XLogP3.80
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid?
The IUPAC name of 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid (CID 17369361) is 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid.
What is the SMILES notation for 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid?
The canonical SMILES for 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid is CCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid?
The InChIKey is ZXCVEHRYSFGRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O.C2H2O4/c1-2-24(15-17-6-4-3-5-7-17)20-10-12-23(13-11-20)16-18-14-19(22)8-9-21(18)25;3-1(4)2(5)6/h3-9,14,20,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid?
2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid has a molecular weight of 493.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[benzyl(ethyl)amino]piperidin-1-yl]methyl]-4-bromophenol;oxalic acid is sourced from PubChem (CID 17369361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).