3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide

C28H30N4O4 — CID 54837105

IUPAC3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NCC4CCCO4)c3)cc2)c1
InChIInChI=1S/C28H30N4O4/c1-19-5-2-6-20(15-19)28(35)32-23-12-10-22(11-13-23)31-26(33)18-29-24-8-3-7-21(16-24)27(34)30-17-25-9-4-14-36-25/h2-3,5-8,10-13,15-16,25,29H,4,9,14,17-18H2,1H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyPIUUKYVICAZJRO-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.21
Rot. Bonds9

About 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide

3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide (PubChem CID 54837105) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
PubChem CID54837105
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NCC4CCCO4)c3)cc2)c1
InChIInChI=1S/C28H30N4O4/c1-19-5-2-6-20(15-19)28(35)32-23-12-10-22(11-13-23)31-26(33)18-29-24-8-3-7-21(16-24)27(34)30-17-25-9-4-14-36-25/h2-3,5-8,10-13,15-16,25,29H,4,9,14,17-18H2,1H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyPIUUKYVICAZJRO-UHFFFAOYSA-N
XLogP4.21
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205629
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
3-[[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838784
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-[4-[acetyl(methyl)amino]anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837003
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981171
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836981
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide (CID 54837105) is 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NCC4CCCO4)c3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The InChIKey is PIUUKYVICAZJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-5-2-6-20(15-19)28(35)32-23-12-10-22(11-13-23)31-26(33)18-29-24-8-3-7-21(16-24)27(34)30-17-25-9-4-14-36-25/h2-3,5-8,10-13,15-16,25,29H,4,9,14,17-18H2,1H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).