3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid

C10H17N3O2 — CID 62827444

IUPAC3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid
SMILESCCN(c1nccn1C)C(C)CC(=O)O
InChIInChI=1S/C10H17N3O2/c1-4-13(8(2)7-9(14)15)10-11-5-6-12(10)3/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyYQOFREBAPLYILL-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.11
Rot. Bonds5

About 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid

3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid (PubChem CID 62827444) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid
PubChem CID62827444
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid
SMILESCCN(c1nccn1C)C(C)CC(=O)O
InChIInChI=1S/C10H17N3O2/c1-4-13(8(2)7-9(14)15)10-11-5-6-12(10)3/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyYQOFREBAPLYILL-UHFFFAOYSA-N
XLogP1.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(1-methylimidazol-2-yl)amino]acetic acid
CID 62131479
N,N-diethyl-1-methylimidazol-2-amine
CID 130557690
N,2-dimethyl-N-(1-methylimidazol-2-yl)propanamide
CID 131134121
2-[(1-methylimidazol-2-yl)-pentan-3-ylamino]ethanol
CID 62131662
3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 66329427
2-[cyclopropyl-(1-methylimidazol-2-yl)amino]acetic acid
CID 62131478
N-(3-chloropropyl)-1-methyl-N-propan-2-ylimidazol-2-amine
CID 63388587
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid
CID 62826549
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid
CID 62826912
3-[6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl(ethyl)amino]butanoic acid
CID 63026893

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid (CID 62827444) is 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid is CCN(c1nccn1C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid?
The InChIKey is YQOFREBAPLYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-13(8(2)7-9(14)15)10-11-5-6-12(10)3/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid?
3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methylimidazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 62827444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).