5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

C21H31N3O3 — CID 50806957

IUPAC5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H31N3O3/c1-16(25)22-18-5-6-20(19(15-18)21(26)27)24-13-8-17(9-14-24)7-12-23-10-3-2-4-11-23/h5-6,15,17H,2-4,7-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyYFUGOMLRSLAVFO-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.44
Rot. Bonds6

About 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 50806957) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID50806957
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H31N3O3/c1-16(25)22-18-5-6-20(19(15-18)21(26)27)24-13-8-17(9-14-24)7-12-23-10-3-2-4-11-23/h5-6,15,17H,2-4,7-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyYFUGOMLRSLAVFO-UHFFFAOYSA-N
XLogP3.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807118
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 20931170
3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 53053127
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79687452

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 50806957) is 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is CC(=O)Nc1ccc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is YFUGOMLRSLAVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(25)22-18-5-6-20(19(15-18)21(26)27)24-13-8-17(9-14-24)7-12-23-10-3-2-4-11-23/h5-6,15,17H,2-4,7-14H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 50806957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).