methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate

C20H22N4O6 — CID 55797250

IUPACmethyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-23(2)12-18(25)22-16-6-4-5-13(7-16)11-21-19(26)14-8-15(20(27)30-3)10-17(9-14)24(28)29/h4-10H,11-12H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyJUWHVBAHHHFMKY-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.81
Rot. Bonds8

About methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate

methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate (PubChem CID 55797250) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate
PubChem CID55797250
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namemethyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-23(2)12-18(25)22-16-6-4-5-13(7-16)11-21-19(26)14-8-15(20(27)30-3)10-17(9-14)24(28)29/h4-10H,11-12H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyJUWHVBAHHHFMKY-UHFFFAOYSA-N
XLogP1.81
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 36889124
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,3-dimethoxybenzamide
CID 55797093
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]anilino]methyl]-5-methoxybenzoate
CID 10761741
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate (CID 55797250) is methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is JUWHVBAHHHFMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-23(2)12-18(25)22-16-6-4-5-13(7-16)11-21-19(26)14-8-15(20(27)30-3)10-17(9-14)24(28)29/h4-10H,11-12H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 414.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55797250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).