2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid

C20H27N3O4 — CID 137338005

IUPAC2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
SMILESCCOc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1C
InChIInChI=1S/C20H27N3O4/c1-4-27-18-9-8-16(10-14(18)2)6-5-7-19(24)23(13-20(25)26)12-17-11-21-15(3)22-17/h8-11H,4-7,12-13H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyMCUUFUVGQWTZMU-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.86
Rot. Bonds10

About 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid

2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid (PubChem CID 137338005) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
PubChem CID137338005
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
SMILESCCOc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1C
InChIInChI=1S/C20H27N3O4/c1-4-27-18-9-8-16(10-14(18)2)6-5-7-19(24)23(13-20(25)26)12-17-11-21-15(3)22-17/h8-11H,4-7,12-13H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyMCUUFUVGQWTZMU-UHFFFAOYSA-N
XLogP2.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid
CID 154916535
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
CID 134700087
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
N,N-diethyl-3-(2-methyl-1H-imidazol-5-yl)propanamide
CID 173265047
4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide
CID 46982979
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205864
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]propanamide
CID 135100113
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
2-[(4-methoxy-3-methylphenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
CID 135120698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid (CID 137338005) is 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid is CCOc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1C.
What is the InChIKey of 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid?
The InChIKey is MCUUFUVGQWTZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-27-18-9-8-16(10-14(18)2)6-5-7-19(24)23(13-20(25)26)12-17-11-21-15(3)22-17/h8-11H,4-7,12-13H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid?
2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid has a molecular weight of 373.45 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 137338005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).