N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

C23H24N4O2 — CID 2873371

IUPACN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H24N4O2/c1-18-8-10-20(11-9-18)22(28)26-21(16-19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-
InChIKeyCDHJILLWEZCGFB-PGMHBOJBSA-N
MW388.47 g/mol
LogP3.17
Rot. Bonds8

About N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2873371) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2873371
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H24N4O2/c1-18-8-10-20(11-9-18)22(28)26-21(16-19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-
InChIKeyCDHJILLWEZCGFB-PGMHBOJBSA-N
XLogP3.17
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (CID 2873371) is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is CDHJILLWEZCGFB-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-18-8-10-20(11-9-18)22(28)26-21(16-19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-.
What are the key properties of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 388.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2873371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).