4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide

C15H24N4O — CID 61301165

IUPAC4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H24N4O/c1-18-7-2-8-19(10-9-18)11-12-20-14-5-3-13(4-6-14)15(16)17/h3-6H,2,7-12H2,1H3,(H3,16,17)
InChIKeyPTCUJYBTOLJXCA-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.99
Rot. Bonds5

About 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide

4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide (PubChem CID 61301165) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
PubChem CID61301165
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H24N4O/c1-18-7-2-8-19(10-9-18)11-12-20-14-5-3-13(4-6-14)15(16)17/h3-6H,2,7-12H2,1H3,(H3,16,17)
InChIKeyPTCUJYBTOLJXCA-UHFFFAOYSA-N
XLogP0.99
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]benzenecarboximidamide
CID 61299819
4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
CID 11399477
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
CID 102781528
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107279595
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide (CID 61301165) is 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN2CCCN(C)CC2)cc1.
What is the InChIKey of 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide?
The InChIKey is PTCUJYBTOLJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-18-7-2-8-19(10-9-18)11-12-20-14-5-3-13(4-6-14)15(16)17/h3-6H,2,7-12H2,1H3,(H3,16,17).
What are the key properties of 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide?
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide has a molecular weight of 276.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 61301165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).