2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid

C10H17N3O2 — CID 63038987

IUPAC2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
SMILESCCNC(CCn1ccnc1C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-3-11-9(10(14)15)4-6-13-7-5-12-8(13)2/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyBWHSHDWZVUJEFM-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.64
Rot. Bonds6

About 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid

2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid (PubChem CID 63038987) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
PubChem CID63038987
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
SMILESCCNC(CCn1ccnc1C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-3-11-9(10(14)15)4-6-13-7-5-12-8(13)2/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyBWHSHDWZVUJEFM-UHFFFAOYSA-N
XLogP0.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039554
methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 55143375
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614
3-(ethylamino)-4-(2-methylimidazol-1-yl)butan-1-ol
CID 64900571
tris(2-methyl-1-propylimidazole);trihydroiodide
CID 173173325
2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid
CID 63040881
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
CID 105354331
2-[(1-ethylimidazol-2-yl)methylamino]pentanoic acid
CID 62735689
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493387
3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid
CID 105354085

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid?
The IUPAC name of 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid (CID 63038987) is 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid is CCNC(CCn1ccnc1C)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid?
The InChIKey is BWHSHDWZVUJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-11-9(10(14)15)4-6-13-7-5-12-8(13)2/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid?
2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid is sourced from PubChem (CID 63038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).