3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C24H30N4O4 — CID 54837138

IUPAC3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1C
InChIInChI=1S/C24H30N4O4/c1-3-22(29)27-20-10-5-11-21(16(20)2)28-23(30)15-25-18-8-4-7-17(13-18)24(31)26-14-19-9-6-12-32-19/h4-5,7-8,10-11,13,19,25H,3,6,9,12,14-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyKGLMXCBXZSIIIB-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.30
Rot. Bonds9

About 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54837138) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54837138
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1C
InChIInChI=1S/C24H30N4O4/c1-3-22(29)27-20-10-5-11-21(16(20)2)28-23(30)15-25-18-8-4-7-17(13-18)24(31)26-14-19-9-6-12-32-19/h4-5,7-8,10-11,13,19,25H,3,6,9,12,14-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyKGLMXCBXZSIIIB-UHFFFAOYSA-N
XLogP3.30
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]benzamide
CID 54837162
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066
3-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837036
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836981
3-[[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838784
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
3-[[2-[2-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837010
3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54837105
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzamide
CID 54836830
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842128
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(2-prop-2-enoxyanilino)ethyl]amino]benzamide
CID 54837255

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54837138) is 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is CCC(=O)Nc1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1C.
What is the InChIKey of 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is KGLMXCBXZSIIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-22(29)27-20-10-5-11-21(16(20)2)28-23(30)15-25-18-8-4-7-17(13-18)24(31)26-14-19-9-6-12-32-19/h4-5,7-8,10-11,13,19,25H,3,6,9,12,14-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54837138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).