3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

C24H37N3O3 — CID 53053127

IUPAC3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCCCCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1
InChIInChI=1S/C24H37N3O3/c1-2-3-7-23(28)25-21-18-20(24(29)30)8-9-22(21)27-16-11-19(12-17-27)10-15-26-13-5-4-6-14-26/h8-9,18-19H,2-7,10-17H2,1H3,(H,25,28)(H,29,30)
InChIKeyMJIJMSGQNUJNQL-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.61
Rot. Bonds9

About 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 53053127) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID53053127
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCCCCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1
InChIInChI=1S/C24H37N3O3/c1-2-3-7-23(28)25-21-18-20(24(29)30)8-9-22(21)27-16-11-19(12-17-27)10-15-26-13-5-4-6-14-26/h8-9,18-19H,2-7,10-17H2,1H3,(H,25,28)(H,29,30)
InChIKeyMJIJMSGQNUJNQL-UHFFFAOYSA-N
XLogP4.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 20931170
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807118
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50767190
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
N-[2-pyrrolidin-1-yl-5-(tetrazol-1-yl)phenyl]pentanamide
CID 50776994
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)hexanamide
CID 18084204
N-[5-amino-2-(2-methylpiperidin-1-yl)phenyl]pentanamide
CID 91675384
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027

Frequently Asked Questions

What is the IUPAC name of 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 53053127) is 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is CCCCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1.
What is the InChIKey of 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is MJIJMSGQNUJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-2-3-7-23(28)25-21-18-20(24(29)30)8-9-22(21)27-16-11-19(12-17-27)10-15-26-13-5-4-6-14-26/h8-9,18-19H,2-7,10-17H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 415.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 53053127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).