2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C24H25N3O5 — CID 55415663

IUPAC2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCC2CCCO2)ccc1OCC#N
InChIInChI=1S/C24H25N3O5/c1-30-22-15-17(8-10-21(22)32-14-12-25)9-11-23(28)27-20-7-3-2-6-19(20)24(29)26-16-18-5-4-13-31-18/h2-3,6-11,15,18H,4-5,13-14,16H2,1H3,(H,26,29)(H,27,28)/b11-9+
InChIKeyCAJGVOJJJZDBRV-PKNBQFBNSA-N
MW435.48 g/mol
LogP3.16
Rot. Bonds9

About 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide

2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55415663) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55415663
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCC2CCCO2)ccc1OCC#N
InChIInChI=1S/C24H25N3O5/c1-30-22-15-17(8-10-21(22)32-14-12-25)9-11-23(28)27-20-7-3-2-6-19(20)24(29)26-16-18-5-4-13-31-18/h2-3,6-11,15,18H,4-5,13-14,16H2,1H3,(H,26,29)(H,27,28)/b11-9+
InChIKeyCAJGVOJJJZDBRV-PKNBQFBNSA-N
XLogP3.16
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 5231123
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
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 55415663) is 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCC2CCCO2)ccc1OCC#N.
What is the InChIKey of 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CAJGVOJJJZDBRV-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-30-22-15-17(8-10-21(22)32-14-12-25)9-11-23(28)27-20-7-3-2-6-19(20)24(29)26-16-18-5-4-13-31-18/h2-3,6-11,15,18H,4-5,13-14,16H2,1H3,(H,26,29)(H,27,28)/b11-9+.
What are the key properties of 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 435.48 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55415663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).