methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate

C19H21N3O5 — CID 46405782

IUPACmethyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-13-8-9-14(19(24)27-3)10-16(13)20-18(23)12-21(2)11-15-6-4-5-7-17(15)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23)
InChIKeyKZEFQZALTIFSMT-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.76
Rot. Bonds7

About methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate

methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate (PubChem CID 46405782) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
PubChem CID46405782
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-13-8-9-14(19(24)27-3)10-16(13)20-18(23)12-21(2)11-15-6-4-5-7-17(15)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23)
InChIKeyKZEFQZALTIFSMT-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
CID 26525465
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[methyl-[(2-methylphenyl)methyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8964424
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 9136571
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844
2-[(2-methoxy-5-methylphenyl)methyl-methylamino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8805437
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate (CID 46405782) is methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CN(C)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate?
The InChIKey is KZEFQZALTIFSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13-8-9-14(19(24)27-3)10-16(13)20-18(23)12-21(2)11-15-6-4-5-7-17(15)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23).
What are the key properties of methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate has a molecular weight of 371.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 46405782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).