[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate

C17H17N5O6 — CID 5259918

IUPAC[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
SMILESCN(C)C(=NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(=O)c1ccccc1
InChIInChI=1S/C17H17N5O6/c1-19(2)17(28-16(23)12-7-5-4-6-8-12)18-20(3)14-10-9-13(21(24)25)11-15(14)22(26)27/h4-11H,1-3H3
InChIKeyDYKAPDARVGAMEF-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.63
Rot. Bonds5

About [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate

[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate (PubChem CID 5259918) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate.

Molecular Properties

Compound Name[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
PubChem CID5259918
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
SMILESCN(C)C(=NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(=O)c1ccccc1
InChIInChI=1S/C17H17N5O6/c1-19(2)17(28-16(23)12-7-5-4-6-8-12)18-20(3)14-10-9-13(21(24)25)11-15(14)22(26)27/h4-11H,1-3H3
InChIKeyDYKAPDARVGAMEF-UHFFFAOYSA-N
XLogP2.63
TPSA131.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoyl 2,5-dinitrobenzoate
CID 134916365
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
1,3-dinitrobenzene;methyl benzoate
CID 174443884
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
CID 4052831
2-[(E)-[(2,4-dinitrophenyl)-ethylhydrazinylidene]methyl]phenol
CID 135717215

Frequently Asked Questions

What is the IUPAC name of [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate?
The IUPAC name of [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate (CID 5259918) is [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate.
What is the SMILES notation for [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate?
The canonical SMILES for [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate is CN(C)C(=NN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(=O)c1ccccc1.
What is the InChIKey of [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate?
The InChIKey is DYKAPDARVGAMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-19(2)17(28-16(23)12-7-5-4-6-8-12)18-20(3)14-10-9-13(21(24)25)11-15(14)22(26)27/h4-11H,1-3H3.
What are the key properties of [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate?
[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate has a molecular weight of 387.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate is sourced from PubChem (CID 5259918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).