4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane

C19H24N4O2 — CID 133332394

IUPAC4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-15-12-18(23(24)25)13-20-19(15)21-9-8-16(2)22(11-10-21)14-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyYMOCXVRVPGHCSV-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.40
Rot. Bonds4

About 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane

4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 133332394) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
PubChem CID133332394
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-15-12-18(23(24)25)13-20-19(15)21-9-8-16(2)22(11-10-21)14-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyYMOCXVRVPGHCSV-UHFFFAOYSA-N
XLogP3.40
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane (CID 133332394) is 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane is Cc1cc([N+](=O)[O-])cnc1N1CCC(C)N(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The InChIKey is YMOCXVRVPGHCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-15-12-18(23(24)25)13-20-19(15)21-9-8-16(2)22(11-10-21)14-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3.
What are the key properties of 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 340.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 133332394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).