1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane

C15H23N3O4 — CID 792483

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H23N3O4/c1-16-5-4-6-17(8-7-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3
InChIKeyHWUBDYLSBCBIEV-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.75
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 792483) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID792483
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H23N3O4/c1-16-5-4-6-17(8-7-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3
InChIKeyHWUBDYLSBCBIEV-UHFFFAOYSA-N
XLogP1.75
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane (CID 792483) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane is COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is HWUBDYLSBCBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-16-5-4-6-17(8-7-16)11-12-9-14(21-2)15(22-3)10-13(12)18(19)20/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 309.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 792483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).