4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid

C23H30N2O2 — CID 122030606

IUPAC4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCC(NCc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O2/c1-23(2,3)19-8-10-21(11-9-19)25-14-12-20(13-15-25)24-16-17-4-6-18(7-5-17)22(26)27/h4-11,20,24H,12-16H2,1-3H3,(H,26,27)
InChIKeyARJMZWBXPPOXEE-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.44
Rot. Bonds5

About 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid

4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid (PubChem CID 122030606) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
PubChem CID122030606
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCC(NCc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O2/c1-23(2,3)19-8-10-21(11-9-19)25-14-12-20(13-15-25)24-16-17-4-6-18(7-5-17)22(26)27/h4-11,20,24H,12-16H2,1-3H3,(H,26,27)
InChIKeyARJMZWBXPPOXEE-UHFFFAOYSA-N
XLogP4.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122031026
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
N-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 61432717
4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166237714
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-2-hydroxy-2-methylpropanamide
CID 99834501
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid (CID 122030606) is 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid is CC(C)(C)c1ccc(N2CCC(NCc3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is ARJMZWBXPPOXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-23(2,3)19-8-10-21(11-9-19)25-14-12-20(13-15-25)24-16-17-4-6-18(7-5-17)22(26)27/h4-11,20,24H,12-16H2,1-3H3,(H,26,27).
What are the key properties of 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid?
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 366.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).