dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate

C16H22N2O5 — CID 10591918

IUPACdimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
SMILESCOC(=O)CCCC(NC(=O)c1ccc(N)c(C)c1)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-10-9-11(7-8-12(10)17)15(20)18-13(16(21)23-3)5-4-6-14(19)22-2/h7-9,13H,4-6,17H2,1-3H3,(H,18,20)
InChIKeyXGAYUJAVKWMCNU-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.19
Rot. Bonds7

About dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate

dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate (PubChem CID 10591918) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
PubChem CID10591918
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namedimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
SMILESCOC(=O)CCCC(NC(=O)c1ccc(N)c(C)c1)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-10-9-11(7-8-12(10)17)15(20)18-13(16(21)23-3)5-4-6-14(19)22-2/h7-9,13H,4-6,17H2,1-3H3,(H,18,20)
InChIKeyXGAYUJAVKWMCNU-UHFFFAOYSA-N
XLogP1.19
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
5-[(4-amino-3-methylbenzoyl)amino]hexanoic acid
CID 82846742
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate?
The IUPAC name of dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate (CID 10591918) is dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate.
What is the SMILES notation for dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate?
The canonical SMILES for dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate is COC(=O)CCCC(NC(=O)c1ccc(N)c(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate?
The InChIKey is XGAYUJAVKWMCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10-9-11(7-8-12(10)17)15(20)18-13(16(21)23-3)5-4-6-14(19)22-2/h7-9,13H,4-6,17H2,1-3H3,(H,18,20).
What are the key properties of dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate?
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate has a molecular weight of 322.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate is sourced from PubChem (CID 10591918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).