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

C24H26N4O3 — CID 2874948

IUPACN-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C24H26N4O3/c1-18-4-8-20(9-5-18)23(29)27-22(16-19-6-10-21(31-2)11-7-19)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyVOQHCSWXTKIUGM-JWGURIENSA-N
MW418.50 g/mol
LogP3.18
Rot. Bonds9

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

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2874948) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2874948
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C24H26N4O3/c1-18-4-8-20(9-5-18)23(29)27-22(16-19-6-10-21(31-2)11-7-19)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyVOQHCSWXTKIUGM-JWGURIENSA-N
XLogP3.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2874948) is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is VOQHCSWXTKIUGM-JWGURIENSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-18-4-8-20(9-5-18)23(29)27-22(16-19-6-10-21(31-2)11-7-19)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-.
What are the key properties of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 418.50 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2874948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).