4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride

C17H21ClN4O2 — CID 44573593

IUPAC4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C17H20N4O2.ClH/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);1H
InChIKeyLEZHWLIFDBQWLC-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.52
Rot. Bonds8

About 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride

4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride (PubChem CID 44573593) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
PubChem CID44573593
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C17H20N4O2.ClH/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);1H
InChIKeyLEZHWLIFDBQWLC-UHFFFAOYSA-N
XLogP2.52
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
5-[3-(4-carbamimidoylphenoxy)propoxy]pyridine-2-carboximidamide
CID 150821261
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]benzenecarboximidamide
CID 142589404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride (CID 44573593) is 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is LEZHWLIFDBQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.ClH/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);1H.
What are the key properties of 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride?
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44573593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).