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

C24H25ClN4O4 — CID 5102798

IUPAC4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C24H25ClN4O4/c1-32-21-9-4-17(15-22(21)33-2)14-20(28-23(30)18-5-7-19(25)8-6-18)24(31)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBDTKISYXVPBIET-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.53
Rot. Bonds10

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

4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5102798) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5102798
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C24H25ClN4O4/c1-32-21-9-4-17(15-22(21)33-2)14-20(28-23(30)18-5-7-19(25)8-6-18)24(31)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBDTKISYXVPBIET-UHFFFAOYSA-N
XLogP3.53
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.53
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

N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
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
4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
CID 3522232
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
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 5102798) is 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BDTKISYXVPBIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-32-21-9-4-17(15-22(21)33-2)14-20(28-23(30)18-5-7-19(25)8-6-18)24(31)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 468.94 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).