4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid

C20H21NO3 — CID 119179640

IUPAC4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCc2ccccc2C1
InChIInChI=1S/C20H21NO3/c22-19(12-7-14-5-8-16(9-6-14)20(23)24)21-18-11-10-15-3-1-2-4-17(15)13-18/h1-6,8-9,18H,7,10-13H2,(H,21,22)(H,23,24)
InChIKeyLEYIEGBGXGRCKA-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds5

About 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid

4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid (PubChem CID 119179640) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
PubChem CID119179640
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCc2ccccc2C1
InChIInChI=1S/C20H21NO3/c22-19(12-7-14-5-8-16(9-6-14)20(23)24)21-18-11-10-15-3-1-2-4-17(15)13-18/h1-6,8-9,18H,7,10-13H2,(H,21,22)(H,23,24)
InChIKeyLEYIEGBGXGRCKA-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 11775776
N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 68917081
3-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
CID 62305100
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide;hydrochloride
CID 119948996
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
2-propan-2-yloxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 112686633
N-methyl-N-[2-oxo-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]thiophene-3-carboxamide
CID 95382922
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
N-[(1S)-3-oxo-1-phenyl-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propyl]benzamide
CID 95271231

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid (CID 119179640) is 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CCc2ccccc2C1.
What is the InChIKey of 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid?
The InChIKey is LEYIEGBGXGRCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(12-7-14-5-8-16(9-6-14)20(23)24)21-18-11-10-15-3-1-2-4-17(15)13-18/h1-6,8-9,18H,7,10-13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid?
4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid is sourced from PubChem (CID 119179640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).