2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid

C30H35FN2O4 — CID 166065021

IUPAC2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
SMILESCCOc1cc(CN2CCC(CNc3ccccc3C(=O)O)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C30H35FN2O4/c1-3-36-27-17-22(18-28(37-4-2)29(27)23-9-11-24(31)12-10-23)20-33-15-13-21(14-16-33)19-32-26-8-6-5-7-25(26)30(34)35/h5-12,17-18,21,32H,3-4,13-16,19-20H2,1-2H3,(H,34,35)
InChIKeyJKMTWBXHZRQNJX-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.31
Rot. Bonds11

About 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid

2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid (PubChem CID 166065021) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
PubChem CID166065021
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
SMILESCCOc1cc(CN2CCC(CNc3ccccc3C(=O)O)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C30H35FN2O4/c1-3-36-27-17-22(18-28(37-4-2)29(27)23-9-11-24(31)12-10-23)20-33-15-13-21(14-16-33)19-32-26-8-6-5-7-25(26)30(34)35/h5-12,17-18,21,32H,3-4,13-16,19-20H2,1-2H3,(H,34,35)
InChIKeyJKMTWBXHZRQNJX-UHFFFAOYSA-N
XLogP6.31
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 172561262
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68525548
5-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
CID 24752853
2-(2-ethoxyanilino)benzoic acid
CID 726510
methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
CID 123677406
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 175913163
6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid
CID 132576641
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid (CID 166065021) is 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid is CCOc1cc(CN2CCC(CNc3ccccc3C(=O)O)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid?
The InChIKey is JKMTWBXHZRQNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-3-36-27-17-22(18-28(37-4-2)29(27)23-9-11-24(31)12-10-23)20-33-15-13-21(14-16-33)19-32-26-8-6-5-7-25(26)30(34)35/h5-12,17-18,21,32H,3-4,13-16,19-20H2,1-2H3,(H,34,35).
What are the key properties of 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid?
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid has a molecular weight of 506.62 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 166065021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).