ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide

C30H39N5O2 — CID 142299263

IUPACethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide
SMILESCC.CCCC(C)(C)Oc1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OC)cc1.c1c[nH]cn1
InChIInChI=1S/C25H29N3O2.C3H4N2.C2H6/c1-5-15-25(2,3)30-20-12-9-18(10-13-20)21-14-11-19(17-23(21)29-4)28-24(26)22-8-6-7-16-27-22;1-2-5-3-4-1;1-2/h6-14,16-17H,5,15H2,1-4H3,(H2,26,28);1-3H,(H,4,5);1-2H3
InChIKeyPTXVDKYUYZFCHS-UHFFFAOYSA-N
MW501.68 g/mol
LogP7.19
Rot. Bonds8

About ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide

ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide (PubChem CID 142299263) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Nameethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide
PubChem CID142299263
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Nameethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide
SMILESCC.CCCC(C)(C)Oc1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OC)cc1.c1c[nH]cn1
InChIInChI=1S/C25H29N3O2.C3H4N2.C2H6/c1-5-15-25(2,3)30-20-12-9-18(10-13-20)21-14-11-19(17-23(21)29-4)28-24(26)22-8-6-7-16-27-22;1-2-5-3-4-1;1-2/h6-14,16-17H,5,15H2,1-4H3,(H2,26,28);1-3H,(H,4,5);1-2H3
InChIKeyPTXVDKYUYZFCHS-UHFFFAOYSA-N
XLogP7.19
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide?
The IUPAC name of ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide (CID 142299263) is ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide.
What is the SMILES notation for ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide?
The canonical SMILES for ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide is CC.CCCC(C)(C)Oc1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OC)cc1.c1c[nH]cn1.
What is the InChIKey of ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide?
The InChIKey is PTXVDKYUYZFCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.C3H4N2.C2H6/c1-5-15-25(2,3)30-20-12-9-18(10-13-20)21-14-11-19(17-23(21)29-4)28-24(26)22-8-6-7-16-27-22;1-2-5-3-4-1;1-2/h6-14,16-17H,5,15H2,1-4H3,(H2,26,28);1-3H,(H,4,5);1-2H3.
What are the key properties of ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide?
ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide has a molecular weight of 501.68 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-imidazole;N'-[3-methoxy-4-[4-(2-methylpentan-2-yloxy)phenyl]phenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 142299263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).