methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate

C15H23N3O3 — CID 61108493

IUPACmethyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-17(2)13-8-7-11(10-12(13)16)15(20)18(3)9-5-6-14(19)21-4/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyMSKJAJINLYXGFO-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.36
Rot. Bonds6

About methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate

methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate (PubChem CID 61108493) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
PubChem CID61108493
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-17(2)13-8-7-11(10-12(13)16)15(20)18(3)9-5-6-14(19)21-4/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyMSKJAJINLYXGFO-UHFFFAOYSA-N
XLogP1.36
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
3-amino-4-(dimethylamino)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656319
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
CID 55006062
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
3-amino-4-(dimethylamino)-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61093615
3-amino-4-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 61094954
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
3-amino-4-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 61090890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate (CID 61108493) is methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate?
The InChIKey is MSKJAJINLYXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-17(2)13-8-7-11(10-12(13)16)15(20)18(3)9-5-6-14(19)21-4/h7-8,10H,5-6,9,16H2,1-4H3.
What are the key properties of methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate?
methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate has a molecular weight of 293.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate is sourced from PubChem (CID 61108493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).