3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid

C22H32N2O3 — CID 134405733

IUPAC3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CNC3CC3)CCN(C3CCOCC3)CC2)c1
InChIInChI=1S/C22H32N2O3/c25-21(26)18-3-1-2-17(14-18)15-22(16-23-19-4-5-19)8-10-24(11-9-22)20-6-12-27-13-7-20/h1-3,14,19-20,23H,4-13,15-16H2,(H,25,26)
InChIKeyBIVYMHVZIHVYPK-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.94
Rot. Bonds7

About 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid

3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid (PubChem CID 134405733) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid
PubChem CID134405733
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CNC3CC3)CCN(C3CCOCC3)CC2)c1
InChIInChI=1S/C22H32N2O3/c25-21(26)18-3-1-2-17(14-18)15-22(16-23-19-4-5-19)8-10-24(11-9-22)20-6-12-27-13-7-20/h1-3,14,19-20,23H,4-13,15-16H2,(H,25,26)
InChIKeyBIVYMHVZIHVYPK-UHFFFAOYSA-N
XLogP2.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid (CID 134405733) is 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2(CNC3CC3)CCN(C3CCOCC3)CC2)c1.
What is the InChIKey of 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid?
The InChIKey is BIVYMHVZIHVYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-21(26)18-3-1-2-17(14-18)15-22(16-23-19-4-5-19)8-10-24(11-9-22)20-6-12-27-13-7-20/h1-3,14,19-20,23H,4-13,15-16H2,(H,25,26).
What are the key properties of 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid?
3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid has a molecular weight of 372.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 134405733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).