N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

C31H35N3O4 — CID 2913331

IUPACN-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3.C2H2O4/c1-3-9-24(10-4-1)15-20-32(22-25-11-5-2-6-12-25)27-16-18-31(19-17-27)23-26-21-30-29-14-8-7-13-28(26)29;3-1(4)2(5)6/h1-14,21,27,30H,15-20,22-23H2;(H,3,4)(H,5,6)
InChIKeyITZJHBSMROBAKQ-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.03
Rot. Bonds8

About N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (PubChem CID 2913331) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
PubChem CID2913331
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC NameN-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3.C2H2O4/c1-3-9-24(10-4-1)15-20-32(22-25-11-5-2-6-12-25)27-16-18-31(19-17-27)23-26-21-30-29-14-8-7-13-28(26)29;3-1(4)2(5)6/h1-14,21,27,30H,15-20,22-23H2;(H,3,4)(H,5,6)
InChIKeyITZJHBSMROBAKQ-UHFFFAOYSA-N
XLogP5.03
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.03
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

3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
N-benzyl-N-(2-phenylethyl)-1-(2,2,2-trideuterioethyl)piperidin-4-amine
CID 118109140
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
CID 17369350
azepan-1-yl-[(3R)-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanone
CID 898620
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
N-cyclopropyl-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide
CID 51093208
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine
CID 13140995
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (CID 2913331) is N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is O=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The InChIKey is ITZJHBSMROBAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3.C2H2O4/c1-3-9-24(10-4-1)15-20-32(22-25-11-5-2-6-12-25)27-16-18-31(19-17-27)23-26-21-30-29-14-8-7-13-28(26)29;3-1(4)2(5)6/h1-14,21,27,30H,15-20,22-23H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid has a molecular weight of 513.64 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is sourced from PubChem (CID 2913331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).