2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide

C21H20N2O4 — CID 74334393

IUPAC2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H20N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14H,13H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyTURCIQBJSXORSC-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.72
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide (PubChem CID 74334393) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
PubChem CID74334393
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H20N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14H,13H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyTURCIQBJSXORSC-UHFFFAOYSA-N
XLogP2.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide
CID 123922877
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
CID 146373898
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
CID 146373903
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
CID 67648367
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide (CID 74334393) is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide?
The InChIKey is TURCIQBJSXORSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14H,13H2,2-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide?
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide has a molecular weight of 364.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 74334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).