methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate

C17H25N3O4 — CID 113160912

IUPACmethyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCCN(C)C)C(C)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-13(21)20(11-5-10-19(2)3)12-16(22)18-15-8-6-14(7-9-15)17(23)24-4/h6-9H,5,10-12H2,1-4H3,(H,18,22)
InChIKeySGJQNXXDXAIFEC-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.21
Rot. Bonds8

About methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate

methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate (PubChem CID 113160912) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate
PubChem CID113160912
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCCN(C)C)C(C)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-13(21)20(11-5-10-19(2)3)12-16(22)18-15-8-6-14(7-9-15)17(23)24-4/h6-9H,5,10-12H2,1-4H3,(H,18,22)
InChIKeySGJQNXXDXAIFEC-UHFFFAOYSA-N
XLogP1.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl-[3-(dimethylamino)propyl]amino]-N-(4-ethylphenyl)acetamide
CID 113160867
methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate
CID 113158958
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-phenylacetamide
CID 113160473
2-[acetyl(3-methoxypropyl)amino]-N-(4-bromophenyl)acetamide
CID 113160115
N-(4-acetylphenyl)-2-[acetyl(3-phenylpropyl)amino]acetamide
CID 113165901
2-[acetyl(3-methoxypropyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113160101
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
2-[acetyl(butyl)amino]-N-(4-methylphenyl)acetamide
CID 113158704
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
ethyl 4-[[2-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 113164614
2-[acetyl(butyl)amino]-N-(4-chlorophenyl)acetamide
CID 113158729

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate (CID 113160912) is methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(CCCN(C)C)C(C)=O)cc1.
What is the InChIKey of methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate?
The InChIKey is SGJQNXXDXAIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13(21)20(11-5-10-19(2)3)12-16(22)18-15-8-6-14(7-9-15)17(23)24-4/h6-9H,5,10-12H2,1-4H3,(H,18,22).
What are the key properties of methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate?
methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate has a molecular weight of 335.40 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 113160912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).