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

C14H20N2O3 — CID 61290799

IUPACmethyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)ccc1C
InChIInChI=1S/C14H20N2O3/c1-10-6-7-11(15)9-12(10)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyBHOXKSCHCCKOHL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.60
Rot. Bonds5

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

methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate (PubChem CID 61290799) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
PubChem CID61290799
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)ccc1C
InChIInChI=1S/C14H20N2O3/c1-10-6-7-11(15)9-12(10)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyBHOXKSCHCCKOHL-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-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 7-[(5-amino-2-methylbenzoyl)amino]heptanoate
CID 120619661
methyl 6-[(5-amino-2-methylbenzoyl)amino]hexanoate;hydrochloride
CID 120617889
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
5-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide;hydrochloride
CID 120622618
ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
CID 54969504
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate (CID 61290799) is methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(N)ccc1C.
What is the InChIKey of methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate?
The InChIKey is BHOXKSCHCCKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-6-7-11(15)9-12(10)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-[(5-amino-2-methylbenzoyl)-methylamino]butanoate?
methyl 4-[(5-amino-2-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-[(5-amino-2-methylbenzoyl)-methylamino]butanoate is sourced from PubChem (CID 61290799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).