2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide

C14H23N5O — CID 136726380

IUPAC2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide
SMILESCc1cc(/C(N)=N/O)cc(N2CCCN(C)CC2C)n1
InChIInChI=1S/C14H23N5O/c1-10-7-12(14(15)17-20)8-13(16-10)19-6-4-5-18(3)9-11(19)2/h7-8,11,20H,4-6,9H2,1-3H3,(H2,15,17)
InChIKeyWHWCMVANLRXAHO-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.01
Rot. Bonds2

About 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide

2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide (PubChem CID 136726380) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide
PubChem CID136726380
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide
SMILESCc1cc(/C(N)=N/O)cc(N2CCCN(C)CC2C)n1
InChIInChI=1S/C14H23N5O/c1-10-7-12(14(15)17-20)8-13(16-10)19-6-4-5-18(3)9-11(19)2/h7-8,11,20H,4-6,9H2,1-3H3,(H2,15,17)
InChIKeyWHWCMVANLRXAHO-UHFFFAOYSA-N
XLogP1.01
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide?
The IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide (CID 136726380) is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide.
What is the SMILES notation for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide?
The canonical SMILES for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide is Cc1cc(/C(N)=N/O)cc(N2CCCN(C)CC2C)n1.
What is the InChIKey of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide?
The InChIKey is WHWCMVANLRXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-10-7-12(14(15)17-20)8-13(16-10)19-6-4-5-18(3)9-11(19)2/h7-8,11,20H,4-6,9H2,1-3H3,(H2,15,17).
What are the key properties of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide?
2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide has a molecular weight of 277.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxy-6-methylpyridine-4-carboximidamide is sourced from PubChem (CID 136726380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).