2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide

C23H22N2O5 — CID 146373903

IUPAC2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
SMILESC#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2COC2)cc1OC
InChIInChI=1S/C23H22N2O5/c1-3-12-30-20-10-8-16(13-21(20)28-2)9-11-22(26)25-19-7-5-4-6-18(19)23(27)24-17-14-29-15-17/h1,4-11,13,17H,12,14-15H2,2H3,(H,24,27)(H,25,26)
InChIKeyNPTHWFGIPVPXOR-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.49
Rot. Bonds8

About 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide

2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide (PubChem CID 146373903) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
PubChem CID146373903
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
SMILESC#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2COC2)cc1OC
InChIInChI=1S/C23H22N2O5/c1-3-12-30-20-10-8-16(13-21(20)28-2)9-11-22(26)25-19-7-5-4-6-18(19)23(27)24-17-14-29-15-17/h1,4-11,13,17H,12,14-15H2,2H3,(H,24,27)(H,25,26)
InChIKeyNPTHWFGIPVPXOR-UHFFFAOYSA-N
XLogP2.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
CID 146373898
N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
CID 67648367
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide (CID 146373903) is 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide is C#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2COC2)cc1OC.
What is the InChIKey of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide?
The InChIKey is NPTHWFGIPVPXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-12-30-20-10-8-16(13-21(20)28-2)9-11-22(26)25-19-7-5-4-6-18(19)23(27)24-17-14-29-15-17/h1,4-11,13,17H,12,14-15H2,2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide?
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide has a molecular weight of 406.44 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 146373903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).