N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid

C22H27BrN2O4 — CID 163327898

IUPACN-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCCc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2.C2H2O4/c1-2-16-3-5-17(6-4-16)15-23-13-11-20(12-14-23)22-19-9-7-18(21)8-10-19;3-1(4)2(5)6/h3-10,20,22H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCIAZLPSPMPTUOA-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.24
Rot. Bonds5

About N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid

N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid (PubChem CID 163327898) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid
PubChem CID163327898
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCCc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2.C2H2O4/c1-2-16-3-5-17(6-4-16)15-23-13-11-20(12-14-23)22-19-9-7-18(21)8-10-19;3-1(4)2(5)6/h3-10,20,22H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCIAZLPSPMPTUOA-UHFFFAOYSA-N
XLogP4.24
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 7346266
1-[(4-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923471
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 126469034
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
N-[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]propanamide
CID 75472607
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
CID 134264054

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid?
The IUPAC name of N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid (CID 163327898) is N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid?
The canonical SMILES for N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid is CCc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid?
The InChIKey is CIAZLPSPMPTUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2.C2H2O4/c1-2-16-3-5-17(6-4-16)15-23-13-11-20(12-14-23)22-19-9-7-18(21)8-10-19;3-1(4)2(5)6/h3-10,20,22H,2,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid?
N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid has a molecular weight of 463.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid is sourced from PubChem (CID 163327898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).