2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid

C21H30N2O4 — CID 126785814

IUPAC2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H30N2O4/c24-20(16-6-2-1-3-7-16)22-17-10-12-23(13-11-17)14-15-27-19-9-5-4-8-18(19)21(25)26/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,22,24)(H,25,26)
InChIKeyCZBDIMHDJJQSSR-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.92
Rot. Bonds7

About 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 126785814) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid
PubChem CID126785814
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H30N2O4/c24-20(16-6-2-1-3-7-16)22-17-10-12-23(13-11-17)14-15-27-19-9-5-4-8-18(19)21(25)26/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,22,24)(H,25,26)
InChIKeyCZBDIMHDJJQSSR-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid (CID 126785814) is 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(NC(=O)C2CCCCC2)CC1.
What is the InChIKey of 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is CZBDIMHDJJQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20(16-6-2-1-3-7-16)22-17-10-12-23(13-11-17)14-15-27-19-9-5-4-8-18(19)21(25)26/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 126785814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).