[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate

C14H15Cl2N3O2 — CID 154031604

IUPAC[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate
SMILESNC(=NOC(=O)CCl)C1C2CN(c3cccc(Cl)c3)CC21
InChIInChI=1S/C14H15Cl2N3O2/c15-5-12(20)21-18-14(17)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2,(H2,17,18)
InChIKeyVWNZNLOHBYKBKI-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.08
Rot. Bonds4

About [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate

[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate (PubChem CID 154031604) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate
PubChem CID154031604
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate
SMILESNC(=NOC(=O)CCl)C1C2CN(c3cccc(Cl)c3)CC21
InChIInChI=1S/C14H15Cl2N3O2/c15-5-12(20)21-18-14(17)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2,(H2,17,18)
InChIKeyVWNZNLOHBYKBKI-UHFFFAOYSA-N
XLogP2.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
CID 172944235
[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009503
ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
CID 23052901
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane
CID 142421482
2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 124612387
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
[(Z)-[chloro-(2-chlorophenyl)methylidene]amino] 2-chloroacetate
CID 21439652

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate?
The IUPAC name of [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate (CID 154031604) is [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate.
What is the SMILES notation for [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate?
The canonical SMILES for [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate is NC(=NOC(=O)CCl)C1C2CN(c3cccc(Cl)c3)CC21.
What is the InChIKey of [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate?
The InChIKey is VWNZNLOHBYKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c15-5-12(20)21-18-14(17)13-10-6-19(7-11(10)13)9-3-1-2-8(16)4-9/h1-4,10-11,13H,5-7H2,(H2,17,18).
What are the key properties of [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate?
[[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate has a molecular weight of 328.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate is sourced from PubChem (CID 154031604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).