2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

C22H27N3O4 — CID 50782928

IUPAC2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-24-10-3-11-25(13-12-24)17-6-9-20(19(15-17)22(27)28)23-21(26)14-16-4-7-18(29-2)8-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMYRVJGHQFHACJX-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.72
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 50782928) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
PubChem CID50782928
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-24-10-3-11-25(13-12-24)17-6-9-20(19(15-17)22(27)28)23-21(26)14-16-4-7-18(29-2)8-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMYRVJGHQFHACJX-UHFFFAOYSA-N
XLogP2.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782170
2-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]acetamide
CID 113040242
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
2-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 78807074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (CID 50782928) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is COc1ccc(CC(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is MYRVJGHQFHACJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24-10-3-11-25(13-12-24)17-6-9-20(19(15-17)22(27)28)23-21(26)14-16-4-7-18(29-2)8-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 50782928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).