(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide

C20H27N3O3 — CID 55744577

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(C)Cn2nc(C)cc2C)cc1OC
InChIInChI=1S/C20H27N3O3/c1-14(13-23-16(3)10-15(2)22-23)12-21-20(24)9-7-17-6-8-18(25-4)19(11-17)26-5/h6-11,14H,12-13H2,1-5H3,(H,21,24)/b9-7+
InChIKeyVEKFDWQTCMAWPG-VQHVLOKHSA-N
MW357.45 g/mol
LogP2.98
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide (PubChem CID 55744577) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
PubChem CID55744577
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(C)Cn2nc(C)cc2C)cc1OC
InChIInChI=1S/C20H27N3O3/c1-14(13-23-16(3)10-15(2)22-23)12-21-20(24)9-7-17-6-8-18(25-4)19(11-17)26-5/h6-11,14H,12-13H2,1-5H3,(H,21,24)/b9-7+
InChIKeyVEKFDWQTCMAWPG-VQHVLOKHSA-N
XLogP2.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide
CID 122265611
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 109380204
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 75388391
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 94028971
(E)-N-(2-aminopropyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82354203

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide (CID 55744577) is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(C)Cn2nc(C)cc2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide?
The InChIKey is VEKFDWQTCMAWPG-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(13-23-16(3)10-15(2)22-23)12-21-20(24)9-7-17-6-8-18(25-4)19(11-17)26-5/h6-11,14H,12-13H2,1-5H3,(H,21,24)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide has a molecular weight of 357.45 g/mol, XLogP of 2.98, 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-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 55744577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).