ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride

C9H17Cl2N3O — CID 67875353

IUPACethyl 4-imidazol-1-ylbutanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCn1ccnc1)OCC
InChIInChI=1S/C9H15N3O.2ClH/c1-2-13-9(10)4-3-6-12-7-5-11-8-12;;/h5,7-8,10H,2-4,6H2,1H3;2*1H/b10-9-;;
InChIKeyBEOTWAPAYADOOC-XXAVUKJNSA-N
MW254.16 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride

ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride (PubChem CID 67875353) has the molecular formula C9H17Cl2N3O and a molecular weight of 254.16 g/mol. Its IUPAC name is ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-imidazol-1-ylbutanimidate;dihydrochloride
PubChem CID67875353
Molecular FormulaC9H17Cl2N3O
Molecular Weight254.16 g/mol
Exact Mass253.07
IUPAC Nameethyl 4-imidazol-1-ylbutanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCn1ccnc1)OCC
InChIInChI=1S/C9H15N3O.2ClH/c1-2-13-9(10)4-3-6-12-7-5-11-8-12;;/h5,7-8,10H,2-4,6H2,1H3;2*1H/b10-9-;;
InChIKeyBEOTWAPAYADOOC-XXAVUKJNSA-N
XLogP2.52
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 19417737
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
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ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
ethyl 4-bromobutanimidate;hydrochloride
CID 75357912
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
ethyl 6-amino-6-oxohexanimidate;hydrochloride
CID 87460116
fluoroboronic acid;bis(1-pentylimidazole)
CID 173201251
1-(13-ethoxytridecyl)imidazole
CID 145255635
triethoxy(3-imidazol-1-ylpropyl)silane
CID 3017411
propyl 8-imidazol-1-yloctanoate
CID 54366798
sodium;1-butylimidazole;bromide
CID 175480877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride?
The IUPAC name of ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride (CID 67875353) is ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride.
What is the SMILES notation for ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride?
The canonical SMILES for ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride is Cl.Cl.[H]/N=C(/CCCn1ccnc1)OCC.
What is the InChIKey of ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride?
The InChIKey is BEOTWAPAYADOOC-XXAVUKJNSA-N. The full InChI is InChI=1S/C9H15N3O.2ClH/c1-2-13-9(10)4-3-6-12-7-5-11-8-12;;/h5,7-8,10H,2-4,6H2,1H3;2*1H/b10-9-;;.
What are the key properties of ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride?
ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride has a molecular weight of 254.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride is sourced from PubChem (CID 67875353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).