3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide

C27H29N3O3 — CID 54825993

IUPAC3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESC=C(C)COc1ccccc1NCC(=O)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3/c1-19(2)18-33-25-15-8-7-14-24(25)28-17-26(31)30-23-13-9-12-22(16-23)27(32)29-20(3)21-10-5-4-6-11-21/h4-16,20,28H,1,17-18H2,2-3H3,(H,29,32)(H,30,31)
InChIKeyCSQUTYFYKOULMN-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.18
Rot. Bonds10

About 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide

3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 54825993) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID54825993
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESC=C(C)COc1ccccc1NCC(=O)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3/c1-19(2)18-33-25-15-8-7-14-24(25)28-17-26(31)30-23-13-9-12-22(16-23)27(32)29-20(3)21-10-5-4-6-11-21/h4-16,20,28H,1,17-18H2,2-3H3,(H,29,32)(H,30,31)
InChIKeyCSQUTYFYKOULMN-UHFFFAOYSA-N
XLogP5.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-(2-ethoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54827700
2-[2-(2-methylprop-2-enoxy)anilino]-N-(1-phenylethyl)acetamide
CID 54825753
3-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54829445
N-methyl-3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-phenylbenzamide
CID 54826156
N-propan-2-yl-3-[[2-(2-prop-2-enoxyanilino)acetyl]amino]benzamide
CID 54824529
3-[[2-(2-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54827989
2-[2-(2-methylprop-2-enoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54826186
3-[[2-[3-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54842211
3-[[2-(2,4-dichloroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54810893
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
N-benzyl-3-[[2-[2-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54843216
3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54846365

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide (CID 54825993) is 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide is C=C(C)COc1ccccc1NCC(=O)Nc1cccc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is CSQUTYFYKOULMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19(2)18-33-25-15-8-7-14-24(25)28-17-26(31)30-23-13-9-12-22(16-23)27(32)29-20(3)21-10-5-4-6-11-21/h4-16,20,28H,1,17-18H2,2-3H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 443.55 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 54825993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).