N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

C18H20N4O5 — CID 118709827

IUPACN-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/C(N)=N/Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O5/c1-26-15-8-13(14(22(24)25)10-16(15)27-2)9-17(23)21-18(19)20-11-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3,(H3,19,20,21,23)
InChIKeyNRIMVUSXUYIQPB-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.79
Rot. Bonds7

About N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (PubChem CID 118709827) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
PubChem CID118709827
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC NameN-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/C(N)=N/Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O5/c1-26-15-8-13(14(22(24)25)10-16(15)27-2)9-17(23)21-18(19)20-11-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3,(H3,19,20,21,23)
InChIKeyNRIMVUSXUYIQPB-UHFFFAOYSA-N
XLogP1.79
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The IUPAC name of N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (CID 118709827) is N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The canonical SMILES for N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is COc1cc(CC(=O)N/C(N)=N/Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The InChIKey is NRIMVUSXUYIQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-26-15-8-13(14(22(24)25)10-16(15)27-2)9-17(23)21-18(19)20-11-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3,(H3,19,20,21,23).
What are the key properties of N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide has a molecular weight of 372.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-benzylcarbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 118709827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).