4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane

C16H25NO2 — CID 143852634

IUPAC4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
SMILESCC.CC1(C)CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2.C2H6/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-2/h3-6H,7-10H2,1-2H3,(H,16,17);1-2H3
InChIKeyLWWIIGZVRBUMQH-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.04
Rot. Bonds2

About 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane

4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane (PubChem CID 143852634) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
PubChem CID143852634
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
SMILESCC.CC1(C)CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2.C2H6/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-2/h3-6H,7-10H2,1-2H3,(H,16,17);1-2H3
InChIKeyLWWIIGZVRBUMQH-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219460
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
1-[4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
CID 63158711
chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride
CID 162067943
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
1-[4-(8-azaspiro[4.5]decan-8-yl)phenyl]ethanone
CID 63158848
1-[4-(4,4-diethylpiperidin-1-yl)phenyl]ethanone
CID 63158758

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane (CID 143852634) is 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane is CC.CC1(C)CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane?
The InChIKey is LWWIIGZVRBUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C2H6/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-2/h3-6H,7-10H2,1-2H3,(H,16,17);1-2H3.
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane?
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane has a molecular weight of 263.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane is sourced from PubChem (CID 143852634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).