2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide

C20H23N3O3 — CID 44562141

IUPAC2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide
SMILESCC(C)(NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1cccnc1
InChIInChI=1S/C20H23N3O3/c1-20(2,19(26)22-13-11-16-4-3-12-21-14-16)23-18(25)10-7-15-5-8-17(24)9-6-15/h3-10,12,14,24H,11,13H2,1-2H3,(H,22,26)(H,23,25)/b10-7+
InChIKeyDQLNOFBXHUDYCF-JXMROGBWSA-N
MW353.42 g/mol
LogP2.05
Rot. Bonds7

About 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide (PubChem CID 44562141) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide
PubChem CID44562141
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide
SMILESCC(C)(NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1cccnc1
InChIInChI=1S/C20H23N3O3/c1-20(2,19(26)22-13-11-16-4-3-12-21-14-16)23-18(25)10-7-15-5-8-17(24)9-6-15/h3-10,12,14,24H,11,13H2,1-2H3,(H,22,26)(H,23,25)/b10-7+
InChIKeyDQLNOFBXHUDYCF-JXMROGBWSA-N
XLogP2.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide?
The IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide (CID 44562141) is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide?
The canonical SMILES for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide is CC(C)(NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1cccnc1.
What is the InChIKey of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide?
The InChIKey is DQLNOFBXHUDYCF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,19(26)22-13-11-16-4-3-12-21-14-16)23-18(25)10-7-15-5-8-17(24)9-6-15/h3-10,12,14,24H,11,13H2,1-2H3,(H,22,26)(H,23,25)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide?
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide has a molecular weight of 353.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide is sourced from PubChem (CID 44562141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).