3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C22H27N3O5 — CID 54813901

IUPAC3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(OC)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27N3O5/c1-28-17-8-9-20(29-2)19(12-17)23-14-21(26)25-16-6-3-5-15(11-16)22(27)24-13-18-7-4-10-30-18/h3,5-6,8-9,11-12,18,23H,4,7,10,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyKKCXFRYBJDEPGP-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.66
Rot. Bonds9

About 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54813901) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54813901
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(OC)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27N3O5/c1-28-17-8-9-20(29-2)19(12-17)23-14-21(26)25-16-6-3-5-15(11-16)22(27)24-13-18-7-4-10-30-18/h3,5-6,8-9,11-12,18,23H,4,7,10,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyKKCXFRYBJDEPGP-UHFFFAOYSA-N
XLogP2.66
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(2-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54817562
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202307
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
2-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54812102
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54830953
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54824689
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829955
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54821908

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54813901) is 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(OC)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is KKCXFRYBJDEPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-17-8-9-20(29-2)19(12-17)23-14-21(26)25-16-6-3-5-15(11-16)22(27)24-13-18-7-4-10-30-18/h3,5-6,8-9,11-12,18,23H,4,7,10,13-14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 413.47 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54813901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).