3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C24H29N3O4 — CID 54824689

IUPAC3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESC=C(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H29N3O4/c1-17(2)16-31-21-10-8-19(9-11-21)25-15-23(28)27-20-6-3-5-18(13-20)24(29)26-14-22-7-4-12-30-22/h3,5-6,8-11,13,22,25H,1,4,7,12,14-16H2,2H3,(H,26,29)(H,27,28)
InChIKeyWEDPHISUYWPNCU-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.60
Rot. Bonds10

About 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54824689) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54824689
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESC=C(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H29N3O4/c1-17(2)16-31-21-10-8-19(9-11-21)25-15-23(28)27-20-6-3-5-18(13-20)24(29)26-14-22-7-4-12-30-22/h3,5-6,8-11,13,22,25H,1,4,7,12,14-16H2,2H3,(H,26,29)(H,27,28)
InChIKeyWEDPHISUYWPNCU-UHFFFAOYSA-N
XLogP3.60
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836834
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54821908
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829955
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202307
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]benzamide
CID 54836976
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
N-(oxolan-2-ylmethyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17202238
N-[3-(2-methylprop-2-enoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828653
4-(2-methylprop-2-enoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 6472346
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
N-(3-methoxypropyl)-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821463

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54824689) is 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is C=C(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WEDPHISUYWPNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17(2)16-31-21-10-8-19(9-11-21)25-15-23(28)27-20-6-3-5-18(13-20)24(29)26-14-22-7-4-12-30-22/h3,5-6,8-11,13,22,25H,1,4,7,12,14-16H2,2H3,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 423.51 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54824689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).