3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide

C26H28N4O3 — CID 54833495

IUPAC3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NC(C)C)c3)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(2)28-25(32)20-8-5-9-23(15-20)27-16-24(31)29-21-10-12-22(13-11-21)30-26(33)19-7-4-6-18(3)14-19/h4-15,17,27H,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyPFAXYEFWXZRGKU-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.44
Rot. Bonds8

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

3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide (PubChem CID 54833495) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
PubChem CID54833495
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NC(C)C)c3)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-17(2)28-25(32)20-8-5-9-23(15-20)27-16-24(31)29-21-10-12-22(13-11-21)30-26(33)19-7-4-6-18(3)14-19/h4-15,17,27H,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyPFAXYEFWXZRGKU-UHFFFAOYSA-N
XLogP4.44
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]benzamide
CID 54840407
N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54840381
3-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197365
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842589
3-methyl-N-[4-[[2-(4-propan-2-yloxyanilino)acetyl]amino]phenyl]benzamide
CID 54822485
3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731
N-[4-[[2-(3-methoxyanilino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54814544
N-[4-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]-3-methylbenzamide
CID 54841798
N-butan-2-yl-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834919
3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54830817
4-[[2-[3-(propanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54832994

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide (CID 54833495) is 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(C(=O)NC(C)C)c3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
The InChIKey is PFAXYEFWXZRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(2)28-25(32)20-8-5-9-23(15-20)27-16-24(31)29-21-10-12-22(13-11-21)30-26(33)19-7-4-6-18(3)14-19/h4-15,17,27H,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide?
3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54833495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).