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

C28H32N2O3 — CID 66987208

IUPAC4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESCCN1CCC(NCC(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N2O3/c1-2-30-16-14-25(15-17-30)29-19-22(18-21-10-12-24(13-11-21)28(31)32)20-33-27-9-5-7-23-6-3-4-8-26(23)27/h3-13,18,25,29H,2,14-17,19-20H2,1H3,(H,31,32)
InChIKeyOVTDZLYZZHATNV-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.07
Rot. Bonds9

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

4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987208) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
PubChem CID66987208
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESCCN1CCC(NCC(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N2O3/c1-2-30-16-14-25(15-17-30)29-19-22(18-21-10-12-24(13-11-21)28(31)32)20-33-27-9-5-7-23-6-3-4-8-26(23)27/h3-13,18,25,29H,2,14-17,19-20H2,1H3,(H,31,32)
InChIKeyOVTDZLYZZHATNV-UHFFFAOYSA-N
XLogP5.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987184
4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225916
4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987405
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
4-[2-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 74349235
4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225943
4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66986865
4-[(Z)-2-[(cyclopentylamino)methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
CID 11495705
4-[(Z)-2-[[ethyl(2-morpholin-4-ylethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987270
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
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-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987208) is 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CCN1CCC(NCC(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)CC1.
What is the InChIKey of 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The InChIKey is OVTDZLYZZHATNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-2-30-16-14-25(15-17-30)29-19-22(18-21-10-12-24(13-11-21)28(31)32)20-33-27-9-5-7-23-6-3-4-8-26(23)27/h3-13,18,25,29H,2,14-17,19-20H2,1H3,(H,31,32).
What are the key properties of 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 444.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).