N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H28N4O4 — CID 3741492

IUPACN-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C25H28N4O4/c1-18-5-8-20(9-6-18)24(30)28-21(15-19-7-10-22(32-2)23(16-19)33-3)25(31)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyRYKMGQWTPFTUIY-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.19
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3741492) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID3741492
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C25H28N4O4/c1-18-5-8-20(9-6-18)24(30)28-21(15-19-7-10-22(32-2)23(16-19)33-3)25(31)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyRYKMGQWTPFTUIY-UHFFFAOYSA-N
XLogP3.19
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5102798
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3741104
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
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-(4-imidazol-1-ylbutyl)-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55976917
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2926909
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-prop-2-enylbenzamide
CID 21173424
4-(difluoromethoxy)-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 51155757
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 3741492) is N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is COc1ccc(C=C(NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is RYKMGQWTPFTUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18-5-8-20(9-6-18)24(30)28-21(15-19-7-10-22(32-2)23(16-19)33-3)25(31)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 448.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).