N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H24N4O3 — CID 3741104

IUPACN-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C23H24N4O3/c1-30-21-11-6-5-10-19(21)16-20(26-22(28)18-8-3-2-4-9-18)23(29)25-12-7-14-27-15-13-24-17-27/h2-6,8-11,13,15-17H,7,12,14H2,1H3,(H,25,29)(H,26,28)
InChIKeyLUKQGFODEBBVHO-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.87
Rot. Bonds9

About N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3741104) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3741104
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C23H24N4O3/c1-30-21-11-6-5-10-19(21)16-20(26-22(28)18-8-3-2-4-9-18)23(29)25-12-7-14-27-15-13-24-17-27/h2-6,8-11,13,15-17H,7,12,14H2,1H3,(H,25,29)(H,26,28)
InChIKeyLUKQGFODEBBVHO-UHFFFAOYSA-N
XLogP2.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5102798
N-[1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3713457
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 6618306
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3490681
N-[(E)-3-(2-benzoylhydrazinyl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5336066
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-prop-2-enylbenzamide
CID 21173424
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3741104) is N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LUKQGFODEBBVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-30-21-11-6-5-10-19(21)16-20(26-22(28)18-8-3-2-4-9-18)23(29)25-12-7-14-27-15-13-24-17-27/h2-6,8-11,13,15-17H,7,12,14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).