N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide

C18H22ClN3O — CID 87441722

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)[C@H]1C[C@@H]2CC[C@H]1C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O/c1-18(2,23-15-7-5-14(19)6-8-15)17(21)22(11-20)16-10-12-3-4-13(16)9-12/h5-8,12-13,16,21H,3-4,9-10H2,1-2H3/b21-17+/t12-,13+,16+/m1/s1
InChIKeyUHARPHOWGDNZQB-KTPYVKSDSA-N
MW331.85 g/mol
LogP4.45
Rot. Bonds4

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide (PubChem CID 87441722) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide
PubChem CID87441722
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)[C@H]1C[C@@H]2CC[C@H]1C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O/c1-18(2,23-15-7-5-14(19)6-8-15)17(21)22(11-20)16-10-12-3-4-13(16)9-12/h5-8,12-13,16,21H,3-4,9-10H2,1-2H3/b21-17+/t12-,13+,16+/m1/s1
InChIKeyUHARPHOWGDNZQB-KTPYVKSDSA-N
XLogP4.45
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide (CID 87441722) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide is [H]/N=C(/N(C#N)[C@H]1C[C@@H]2CC[C@H]1C2)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide?
The InChIKey is UHARPHOWGDNZQB-KTPYVKSDSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-18(2,23-15-7-5-14(19)6-8-15)17(21)22(11-20)16-10-12-3-4-13(16)9-12/h5-8,12-13,16,21H,3-4,9-10H2,1-2H3/b21-17+/t12-,13+,16+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide has a molecular weight of 331.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide is sourced from PubChem (CID 87441722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).