2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid

C20H25N3O4 — CID 70146004

IUPAC2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(OCC(NC)C(=O)O)cc2)c1
InChIInChI=1S/C20H25N3O4/c1-3-11-22-20(26)23-16-6-4-5-15(12-16)14-7-9-17(10-8-14)27-13-18(21-2)19(24)25/h4-10,12,18,21H,3,11,13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyHWIXNYGTGNTFOB-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.94
Rot. Bonds9

About 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid

2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid (PubChem CID 70146004) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid
PubChem CID70146004
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid
SMILESCCCNC(=O)Nc1cccc(-c2ccc(OCC(NC)C(=O)O)cc2)c1
InChIInChI=1S/C20H25N3O4/c1-3-11-22-20(26)23-16-6-4-5-15(12-16)14-7-9-17(10-8-14)27-13-18(21-2)19(24)25/h4-10,12,18,21H,3,11,13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyHWIXNYGTGNTFOB-UHFFFAOYSA-N
XLogP2.94
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
CID 62337887
2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000025
1-ethyl-3-[3-(3-methoxyphenyl)phenyl]urea
CID 18977622
1-[3-(1H-imidazol-2-yl)phenyl]-3-propylurea
CID 110748430
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686439
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
CID 129396080
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-[2-(4-ethoxyphenoxy)ethyl]-3-(3-methylphenyl)urea
CID 27871438
2-[[3-[3-(propylcarbamoylamino)phenyl]phenyl]sulfonylamino]acetamide
CID 142000156
N-methyl-3-(4-propoxyphenyl)aniline
CID 106505758

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid (CID 70146004) is 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid is CCCNC(=O)Nc1cccc(-c2ccc(OCC(NC)C(=O)O)cc2)c1.
What is the InChIKey of 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid?
The InChIKey is HWIXNYGTGNTFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-11-22-20(26)23-16-6-4-5-15(12-16)14-7-9-17(10-8-14)27-13-18(21-2)19(24)25/h4-10,12,18,21H,3,11,13H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid?
2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 70146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).