4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid

C17H20N4O4 — CID 110429545

IUPAC4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(NC(=O)CCC(=O)O)c2nccn2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11(22)19-13-5-3-12(4-6-13)16(17-18-9-10-21(17)2)20-14(23)7-8-15(24)25/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyMKVONFQUZKECJH-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.45
Rot. Bonds7

About 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid

4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 110429545) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID110429545
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(NC(=O)CCC(=O)O)c2nccn2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11(22)19-13-5-3-12(4-6-13)16(17-18-9-10-21(17)2)20-14(23)7-8-15(24)25/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyMKVONFQUZKECJH-UHFFFAOYSA-N
XLogP1.45
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
N-[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide
CID 110429495
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 24612413
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 90652611
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid (CID 110429545) is 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(NC(=O)CCC(=O)O)c2nccn2C)cc1.
What is the InChIKey of 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is MKVONFQUZKECJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(22)19-13-5-3-12(4-6-13)16(17-18-9-10-21(17)2)20-14(23)7-8-15(24)25/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid?
4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-acetamidophenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110429545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).