4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid

C28H29N3O3 — CID 59318101

IUPAC4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)Nc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c32-27(29-24-10-5-20-3-1-2-4-23(20)19-24)21-6-11-25(12-7-21)30-15-17-31(18-16-30)26-13-8-22(9-14-26)28(33)34/h5-14,19H,1-4,15-18H2,(H,29,32)(H,33,34)
InChIKeyLBBNAGYWAFZPGH-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.84
Rot. Bonds5

About 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid

4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid (PubChem CID 59318101) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
PubChem CID59318101
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)Nc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c32-27(29-24-10-5-20-3-1-2-4-23(20)19-24)21-6-11-25(12-7-21)30-15-17-31(18-16-30)26-13-8-22(9-14-26)28(33)34/h5-14,19H,1-4,15-18H2,(H,29,32)(H,33,34)
InChIKeyLBBNAGYWAFZPGH-UHFFFAOYSA-N
XLogP4.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
4-(2-oxopyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922377
N-(2,3-dihydro-1H-inden-5-yl)-4-(methoxymethyl)benzamide
CID 42466710
4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoic acid
CID 19760245
N-[4-(2-oxoimidazolidin-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51300167
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 67114188

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid (CID 59318101) is 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc(C(=O)Nc4ccc5c(c4)CCCC5)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid?
The InChIKey is LBBNAGYWAFZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-27(29-24-10-5-20-3-1-2-4-23(20)19-24)21-6-11-25(12-7-21)30-15-17-31(18-16-30)26-13-8-22(9-14-26)28(33)34/h5-14,19H,1-4,15-18H2,(H,29,32)(H,33,34).
What are the key properties of 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid?
4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 59318101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).