4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid

C28H40N2O2 — CID 123440480

IUPAC4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESCCc1ccc(C2CCCCCCCCCCCC2)nc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H40N2O2/c1-2-23-19-20-26(24-13-11-9-7-5-3-4-6-8-10-12-14-24)30-27(23)29-21-22-15-17-25(18-16-22)28(31)32/h15-20,24H,2-14,21H2,1H3,(H,29,30)(H,31,32)
InChIKeyJVQVSYFHWHCRCO-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.73
Rot. Bonds6

About 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid

4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 123440480) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID123440480
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESCCc1ccc(C2CCCCCCCCCCCC2)nc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H40N2O2/c1-2-23-19-20-26(24-13-11-9-7-5-3-4-6-8-10-12-14-24)30-27(23)29-21-22-15-17-25(18-16-22)28(31)32/h15-20,24H,2-14,21H2,1H3,(H,29,30)(H,31,32)
InChIKeyJVQVSYFHWHCRCO-UHFFFAOYSA-N
XLogP7.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-cyclobutyl-2-pyridinyl)amino]methyl]benzoic acid
CID 122034848
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid
CID 122032054
6-cyclopentylpyridine-3-carboxylic acid
CID 82403519
4-(4-cyclopentylpyrimidin-2-yl)benzoic acid
CID 116900125
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
N-benzyl-6-chloro-2-cyclohexyl-5-ethylpyrimidin-4-amine
CID 87726327
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
CID 122031433

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid (CID 123440480) is 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid is CCc1ccc(C2CCCCCCCCCCCC2)nc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is JVQVSYFHWHCRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-2-23-19-20-26(24-13-11-9-7-5-3-4-6-8-10-12-14-24)30-27(23)29-21-22-15-17-25(18-16-22)28(31)32/h15-20,24H,2-14,21H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid?
4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 436.64 g/mol, XLogP of 7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-cyclotridecyl-3-ethyl-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 123440480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).