(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C17H21N3O3 — CID 6310678

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C17H21N3O3/c1-22-15-6-4-14(12-16(15)23-2)5-7-17(21)19-8-3-10-20-11-9-18-13-20/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,19,21)/b7-5+
InChIKeyMKMHONMCPOOHMB-FNORWQNLSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 6310678) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
PubChem CID6310678
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C17H21N3O3/c1-22-15-6-4-14(12-16(15)23-2)5-7-17(21)19-8-3-10-20-11-9-18-13-20/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,19,21)/b7-5+
InChIKeyMKMHONMCPOOHMB-FNORWQNLSA-N
XLogP2.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 6310678) is (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The InChIKey is MKMHONMCPOOHMB-FNORWQNLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-15-6-4-14(12-16(15)23-2)5-7-17(21)19-8-3-10-20-11-9-18-13-20/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,19,21)/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 6310678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).