N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C25H28N4O2 — CID 5349623

IUPACN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H,27,31)(H,28,30)/b23-17-
InChIKeyNKPDADVFODUXTE-QJOMJCCJSA-N
MW416.53 g/mol
LogP3.98
Rot. Bonds9

About N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 5349623) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID5349623
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H,27,31)(H,28,30)/b23-17-
InChIKeyNKPDADVFODUXTE-QJOMJCCJSA-N
XLogP3.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.98
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-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 5349623) is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is NKPDADVFODUXTE-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H,27,31)(H,28,30)/b23-17-.
What are the key properties of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 3.98, 9 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-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5349623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).