4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C31H36N2O3 — CID 66987184

IUPAC4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNC2CCN(C3CCCC3)CC2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C31H36N2O3/c34-31(35)26-14-12-23(13-15-26)20-24(22-36-30-11-5-7-25-6-1-4-10-29(25)30)21-32-27-16-18-33(19-17-27)28-8-2-3-9-28/h1,4-7,10-15,20,27-28,32H,2-3,8-9,16-19,21-22H2,(H,34,35)
InChIKeyHZFXOGOQSLYVFD-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.00
Rot. Bonds9

About 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987184) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
PubChem CID66987184
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNC2CCN(C3CCCC3)CC2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C31H36N2O3/c34-31(35)26-14-12-23(13-15-26)20-24(22-36-30-11-5-7-25-6-1-4-10-29(25)30)21-32-27-16-18-33(19-17-27)28-8-2-3-9-28/h1,4-7,10-15,20,27-28,32H,2-3,8-9,16-19,21-22H2,(H,34,35)
InChIKeyHZFXOGOQSLYVFD-UHFFFAOYSA-N
XLogP6.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid with MolForge

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Related Compounds

4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987405
4-[2-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 74349235
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225916
4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225943
4-[(Z)-2-[(cyclopentylamino)methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
CID 11495705
4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66986865
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987318
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987184) is 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(CNC2CCN(C3CCCC3)CC2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The InChIKey is HZFXOGOQSLYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c34-31(35)26-14-12-23(13-15-26)20-24(22-36-30-11-5-7-25-6-1-4-10-29(25)30)21-32-27-16-18-33(19-17-27)28-8-2-3-9-28/h1,4-7,10-15,20,27-28,32H,2-3,8-9,16-19,21-22H2,(H,34,35).
What are the key properties of 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 484.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).