benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide

C23H24N4O2 — CID 15945271

IUPACbenzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCCCn2ccnc2)cc1.c1ccccc1
InChIInChI=1S/C17H18N4O2.C6H6/c1-23-16-5-3-14(4-6-16)11-15(12-18)17(22)20-7-2-9-21-10-8-19-13-21;1-2-4-6-5-3-1/h3-6,8,10-11,13H,2,7,9H2,1H3,(H,20,22);1-6H/b15-11+;
InChIKeyLIUCGMQCDSVCPX-KRWCAOSLSA-N
MW388.47 g/mol
LogP3.69
Rot. Bonds7

About benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide

benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 15945271) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Namebenzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID15945271
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Namebenzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCCCn2ccnc2)cc1.c1ccccc1
InChIInChI=1S/C17H18N4O2.C6H6/c1-23-16-5-3-14(4-6-16)11-15(12-18)17(22)20-7-2-9-21-10-8-19-13-21;1-2-4-6-5-3-1/h3-6,8,10-11,13H,2,7,9H2,1H3,(H,20,22);1-6H/b15-11+;
InChIKeyLIUCGMQCDSVCPX-KRWCAOSLSA-N
XLogP3.69
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 15945271) is benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCCCn2ccnc2)cc1.c1ccccc1.
What is the InChIKey of benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is LIUCGMQCDSVCPX-KRWCAOSLSA-N. The full InChI is InChI=1S/C17H18N4O2.C6H6/c1-23-16-5-3-14(4-6-16)11-15(12-18)17(22)20-7-2-9-21-10-8-19-13-21;1-2-4-6-5-3-1/h3-6,8,10-11,13H,2,7,9H2,1H3,(H,20,22);1-6H/b15-11+;.
What are the key properties of benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide?
benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 388.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 15945271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).