2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid

C21H25NO5 — CID 120552490

IUPAC2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(C(OC)C(C)NC(=O)CCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H25NO5/c1-14(20(27-3)16-8-11-17(26-2)12-9-16)22-19(23)13-10-15-6-4-5-7-18(15)21(24)25/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyUGXUUPCLFZAPFZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.22
Rot. Bonds9

About 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid

2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120552490) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID120552490
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(C(OC)C(C)NC(=O)CCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H25NO5/c1-14(20(27-3)16-8-11-17(26-2)12-9-16)22-19(23)13-10-15-6-4-5-7-18(15)21(24)25/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyUGXUUPCLFZAPFZ-UHFFFAOYSA-N
XLogP3.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminophenyl)-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]propanamide
CID 120611024
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
CID 120550293
N-[1-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 46763830
2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 120550055
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46820318
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
5-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl]furan-3-carboxylic acid
CID 120552499
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid (CID 120552490) is 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid is COc1ccc(C(OC)C(C)NC(=O)CCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is UGXUUPCLFZAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(20(27-3)16-8-11-17(26-2)12-9-16)22-19(23)13-10-15-6-4-5-7-18(15)21(24)25/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid?
2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120552490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).