4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride

C15H16ClN3O3 — CID 157466680

IUPAC4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
SMILESCl.O=C(C=Cc1ccc(C(=O)O)cc1)NCCn1ccnc1
InChIInChI=1S/C15H15N3O3.ClH/c19-14(17-8-10-18-9-7-16-11-18)6-3-12-1-4-13(5-2-12)15(20)21;/h1-7,9,11H,8,10H2,(H,17,19)(H,20,21);1H
InChIKeyAIZKYLRUBKEXNT-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.83
Rot. Bonds6

About 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride

4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride (PubChem CID 157466680) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
PubChem CID157466680
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
SMILESCl.O=C(C=Cc1ccc(C(=O)O)cc1)NCCn1ccnc1
InChIInChI=1S/C15H15N3O3.ClH/c19-14(17-8-10-18-9-7-16-11-18)6-3-12-1-4-13(5-2-12)15(20)21;/h1-7,9,11H,8,10H2,(H,17,19)(H,20,21);1H
InChIKeyAIZKYLRUBKEXNT-UHFFFAOYSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-N-(2-imidazol-1-ylethyl)prop-2-enamide
CID 90264827
4-[(E)-3-oxo-3-(3-pyrazol-1-ylpropylamino)prop-1-enyl]benzoic acid
CID 75469085
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
CID 18349565
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
CID 155663270
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride (CID 157466680) is 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride is Cl.O=C(C=Cc1ccc(C(=O)O)cc1)NCCn1ccnc1.
What is the InChIKey of 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride?
The InChIKey is AIZKYLRUBKEXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.ClH/c19-14(17-8-10-18-9-7-16-11-18)6-3-12-1-4-13(5-2-12)15(20)21;/h1-7,9,11H,8,10H2,(H,17,19)(H,20,21);1H.
What are the key properties of 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride?
4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride has a molecular weight of 321.76 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride is sourced from PubChem (CID 157466680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).