[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

C26H31ClN6O3 — CID 172922354

IUPAC[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESN/C(=N\O)C1C2CN(c3ccccc3)CC21.N/C(=N\OC(=O)CCl)C1C2CN(c3ccccc3)CC21
InChIInChI=1S/C14H16ClN3O2.C12H15N3O/c15-6-12(19)20-17-14(16)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9;13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,10-11,13H,6-8H2,(H2,16,17);1-5,9-11,16H,6-7H2,(H2,13,14)
InChIKeyQYMOLBWRIYDNBA-UHFFFAOYSA-N
MW511.03 g/mol
LogP2.54
Rot. Bonds6

About [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (PubChem CID 172922354) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.

Molecular Properties

Compound Name[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
PubChem CID172922354
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESN/C(=N\O)C1C2CN(c3ccccc3)CC21.N/C(=N\OC(=O)CCl)C1C2CN(c3ccccc3)CC21
InChIInChI=1S/C14H16ClN3O2.C12H15N3O/c15-6-12(19)20-17-14(16)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9;13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,10-11,13H,6-8H2,(H2,16,17);1-5,9-11,16H,6-7H2,(H2,13,14)
InChIKeyQYMOLBWRIYDNBA-UHFFFAOYSA-N
XLogP2.54
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide with MolForge

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Related Compounds

[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate
CID 154031604
(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
CID 153307095
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 126559698
(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamic acid
CID 69232733
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
ethyl N-(5-methyl-1-phenylpiperidin-3-yl)carbamate
CID 112543896
(3S,4R)-1,4-diphenylpyrrolidine-3-carboxylic acid
CID 162471093
2-[(2S,6S)-1-benzyl-6-methyl-4-phenylpiperazin-2-yl]acetic acid
CID 170939372
N'-hydroxy-5-oxo-1-phenylpyrrolidine-3-carboximidamide
CID 138111840

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The IUPAC name of [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (CID 172922354) is [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.
What is the SMILES notation for [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The canonical SMILES for [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is N/C(=N\O)C1C2CN(c3ccccc3)CC21.N/C(=N\OC(=O)CCl)C1C2CN(c3ccccc3)CC21.
What is the InChIKey of [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The InChIKey is QYMOLBWRIYDNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2.C12H15N3O/c15-6-12(19)20-17-14(16)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9;13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,10-11,13H,6-8H2,(H2,16,17);1-5,9-11,16H,6-7H2,(H2,13,14).
What are the key properties of [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide has a molecular weight of 511.03 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is sourced from PubChem (CID 172922354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).