methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate

C15H22N2O3 — CID 102705214

IUPACmethyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-8-11(2)13(16)9-12(10)15(19)17(3)7-5-6-14(18)20-4/h8-9H,5-7,16H2,1-4H3
InChIKeyKVSDICFLKJGKEI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate

methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate (PubChem CID 102705214) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
PubChem CID102705214
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-8-11(2)13(16)9-12(10)15(19)17(3)7-5-6-14(18)20-4/h8-9H,5-7,16H2,1-4H3
InChIKeyKVSDICFLKJGKEI-UHFFFAOYSA-N
XLogP1.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.91
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-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
CID 62816474
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
CID 75426660
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
CID 61108493
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate (CID 102705214) is methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate?
The InChIKey is KVSDICFLKJGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-8-11(2)13(16)9-12(10)15(19)17(3)7-5-6-14(18)20-4/h8-9H,5-7,16H2,1-4H3.
What are the key properties of methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate?
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate has a molecular weight of 278.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate is sourced from PubChem (CID 102705214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).