2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid

C20H27N3O5 — CID 154916535

IUPAC2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid
SMILESCCc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1.O=CO
InChIInChI=1S/C19H25N3O3.CH2O2/c1-3-15-7-9-16(10-8-15)5-4-6-18(23)22(13-19(24)25)12-17-11-20-14(2)21-17;2-1-3/h7-11H,3-6,12-13H2,1-2H3,(H,20,21)(H,24,25);1H,(H,2,3)
InChIKeyDONJNUPHXKCVGZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.42
Rot. Bonds9

About 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid

2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid (PubChem CID 154916535) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid
PubChem CID154916535
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid
SMILESCCc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1.O=CO
InChIInChI=1S/C19H25N3O3.CH2O2/c1-3-15-7-9-16(10-8-15)5-4-6-18(23)22(13-19(24)25)12-17-11-20-14(2)21-17;2-1-3/h7-11H,3-6,12-13H2,1-2H3,(H,20,21)(H,24,25);1H,(H,2,3)
InChIKeyDONJNUPHXKCVGZ-UHFFFAOYSA-N
XLogP2.42
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 137338005
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
N,N-diethyl-3-(2-methyl-1H-imidazol-5-yl)propanamide
CID 173265047
2-[4-(4-chlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205856
3-ethoxy-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]propanamide
CID 135094045
3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]propanamide
CID 135100113
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205864
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
N-(2-ethylphenyl)-N'-(2-hydroxyethyl)-N'-[(2-methyl-1H-imidazol-5-yl)methyl]butanediamide
CID 135090545
N-[2-(dimethylamino)ethyl]-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-propylphenyl)benzamide
CID 135115238
4,4,4-trifluoro-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]butanamide
CID 135108638
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid?
The IUPAC name of 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid (CID 154916535) is 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid.
What is the SMILES notation for 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid?
The canonical SMILES for 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid is CCc1ccc(CCCC(=O)N(CC(=O)O)Cc2cnc(C)[nH]2)cc1.O=CO.
What is the InChIKey of 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid?
The InChIKey is DONJNUPHXKCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.CH2O2/c1-3-15-7-9-16(10-8-15)5-4-6-18(23)22(13-19(24)25)12-17-11-20-14(2)21-17;2-1-3/h7-11H,3-6,12-13H2,1-2H3,(H,20,21)(H,24,25);1H,(H,2,3).
What are the key properties of 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid?
2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid has a molecular weight of 389.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid;formic acid is sourced from PubChem (CID 154916535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).