3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride

C8H16Cl2N4O — CID 6419997

IUPAC3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C8H14N4O.2ClH/c9-3-1-8(13)11-4-2-7-5-10-6-12-7;;/h5-6H,1-4,9H2,(H,10,12)(H,11,13);2*1H
InChIKeyZQTUNIWBUQUKAM-UHFFFAOYSA-N
MW255.15 g/mol
LogP0.26
Rot. Bonds5

About 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride

3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride (PubChem CID 6419997) has the molecular formula C8H16Cl2N4O and a molecular weight of 255.15 g/mol. Its IUPAC name is 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride
PubChem CID6419997
Molecular FormulaC8H16Cl2N4O
Molecular Weight255.15 g/mol
Exact Mass254.07
IUPAC Name3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C8H14N4O.2ClH/c9-3-1-8(13)11-4-2-7-5-10-6-12-7;;/h5-6H,1-4,9H2,(H,10,12)(H,11,13);2*1H
InChIKeyZQTUNIWBUQUKAM-UHFFFAOYSA-N
XLogP0.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride (CID 6419997) is 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride is Cl.Cl.NCCC(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride?
The InChIKey is ZQTUNIWBUQUKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O.2ClH/c9-3-1-8(13)11-4-2-7-5-10-6-12-7;;/h5-6H,1-4,9H2,(H,10,12)(H,11,13);2*1H.
What are the key properties of 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride?
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride has a molecular weight of 255.15 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 6419997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).