3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane

C13H29N3O — CID 177242295

IUPAC3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
SMILESCC.CC.CC.CC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C7H11N3O.3C2H6/c1-5(11)7(8)2-6-3-9-4-10-6;3*1-2/h3-4,7H,2,8H2,1H3,(H,9,10);3*1-2H3
InChIKeyPTEPVIZHRPMHJX-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.95
Rot. Bonds3

About 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane

3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane (PubChem CID 177242295) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane.

Molecular Properties

Compound Name3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
PubChem CID177242295
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
SMILESCC.CC.CC.CC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C7H11N3O.3C2H6/c1-5(11)7(8)2-6-3-9-4-10-6;3*1-2/h3-4,7H,2,8H2,1H3,(H,9,10);3*1-2H3
InChIKeyPTEPVIZHRPMHJX-UHFFFAOYSA-N
XLogP2.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
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2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
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CID 67449717

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane?
The IUPAC name of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane (CID 177242295) is 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane.
What is the SMILES notation for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane?
The canonical SMILES for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane is CC.CC.CC.CC(=O)C(N)Cc1cnc[nH]1.
What is the InChIKey of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane?
The InChIKey is PTEPVIZHRPMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.3C2H6/c1-5(11)7(8)2-6-3-9-4-10-6;3*1-2/h3-4,7H,2,8H2,1H3,(H,9,10);3*1-2H3.
What are the key properties of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane?
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane has a molecular weight of 243.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane is sourced from PubChem (CID 177242295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).