4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119185222

IUPAC4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
SMILESCOc1cccc(CC(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H23NO4/c1-14(12-16-4-3-5-18(13-16)25-2)21-19(22)11-8-15-6-9-17(10-7-15)20(23)24/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUYZWAMOKLWUGCS-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.07
Rot. Bonds8

About 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid

4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid (PubChem CID 119185222) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
PubChem CID119185222
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
SMILESCOc1cccc(CC(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H23NO4/c1-14(12-16-4-3-5-18(13-16)25-2)21-19(22)11-8-15-6-9-17(10-7-15)20(23)24/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUYZWAMOKLWUGCS-UHFFFAOYSA-N
XLogP3.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
2-(2-hydroxyphenyl)-N-[(2S)-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 96532447
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
4-(4-fluorophenoxy)-N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 86941749
3-(2,5-dimethylphenoxy)-N-[1-(3-methoxyphenyl)propan-2-yl]propanamide
CID 86941710
3-(4-methoxyphenyl)-N-[(2R)-1-phenoxypropan-2-yl]propanamide
CID 94625030
3-(4-methoxyphenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 42563582

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid (CID 119185222) is 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid is COc1cccc(CC(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid?
The InChIKey is UYZWAMOKLWUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(12-16-4-3-5-18(13-16)25-2)21-19(22)11-8-15-6-9-17(10-7-15)20(23)24/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid?
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).