2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride

C16H21ClN6O2 — CID 71717582

IUPAC2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCc2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C16H20N6O2.ClH/c17-15(21-23)19-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)20-16(18)22-24;/h3-10,23-24H,1-2H2,(H3,17,19,21)(H3,18,20,22);1H
InChIKeyXOFDQTWLZINDTJ-UHFFFAOYSA-N
MW364.84 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride

2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride (PubChem CID 71717582) has the molecular formula C16H21ClN6O2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride
PubChem CID71717582
Molecular FormulaC16H21ClN6O2
Molecular Weight364.84 g/mol
Exact Mass364.14
IUPAC Name2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCc2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C16H20N6O2.ClH/c17-15(21-23)19-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)20-16(18)22-24;/h3-10,23-24H,1-2H2,(H3,17,19,21)(H3,18,20,22);1H
InChIKeyXOFDQTWLZINDTJ-UHFFFAOYSA-N
XLogP1.74
TPSA141.28 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine
CID 71521361
2-[4-(2-aminoethyl)phenyl]-1-methoxyguanidine;dihydrochloride
CID 18621832
2-(3-bromo-4-fluorophenyl)-1-hydroxyguanidine
CID 104781658
1-hydroxy-2-phenylguanidine;nitric acid
CID 173298305
N'-[4-(aminomethyl)phenyl]ethanimidamide;dihydrochloride
CID 45261184
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyguanidine
CID 62481468
2-chloro-N'-[4-[2-(methylamino)ethyl]phenyl]ethanimidamide
CID 169369257
2-[(4-bromophenyl)methyl]-1-hydroxyguanidine
CID 62481269
2-(4-benzylphenyl)guanidine;hydrochloride
CID 52946573
2-[4-(chloromethyl)phenyl]guanidine
CID 19353569
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
2-(4-bromophenyl)-1-(diaminomethylideneamino)guanidine
CID 69017718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The IUPAC name of 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride (CID 71717582) is 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride.
What is the SMILES notation for 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The canonical SMILES for 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride is Cl.N/C(=N\c1ccc(CCc2ccc(/N=C(\N)NO)cc2)cc1)NO.
What is the InChIKey of 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride?
The InChIKey is XOFDQTWLZINDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.ClH/c17-15(21-23)19-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)20-16(18)22-24;/h3-10,23-24H,1-2H2,(H3,17,19,21)(H3,18,20,22);1H.
What are the key properties of 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride?
2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride has a molecular weight of 364.84 g/mol, XLogP of 1.74, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride is sourced from PubChem (CID 71717582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).