methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate

C14H20N2O3 — CID 60947543

IUPACmethyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyDDYVPXKCTYIJDR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.60
Rot. Bonds5

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

methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate (PubChem CID 60947543) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
PubChem CID60947543
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyDDYVPXKCTYIJDR-UHFFFAOYSA-N
XLogP1.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
CID 61108493
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
3-amino-N-(2-ethoxyethyl)-N,4-dimethylbenzamide
CID 81052864
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate (CID 60947543) is methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(C)c(N)c1.
What is the InChIKey of methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate?
The InChIKey is DDYVPXKCTYIJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate?
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate has a molecular weight of 264.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate is sourced from PubChem (CID 60947543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).