bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane

C38H60F4N6O4 — CID 145075532

IUPACbis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane
SMILESCC.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C
InChIInChI=1S/2C18H27F2N3O2.C2H6/c2*1-5-23(4)11-21-16-10-12(2)17(22-13(16)3)24-14-6-8-15(9-7-14)25-18(19)20;1-2/h2*10-11,14-15,18H,5-9H2,1-4H3;1-2H3/b2*21-11+;
InChIKeyCMPOIPJVUQHWLW-HEONNSGYSA-N
MW740.93 g/mol
LogP9.50
Rot. Bonds14

About bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane

bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane (PubChem CID 145075532) has the molecular formula C38H60F4N6O4 and a molecular weight of 740.93 g/mol. Its IUPAC name is bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane.

Molecular Properties

Compound Namebis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane
PubChem CID145075532
Molecular FormulaC38H60F4N6O4
Molecular Weight740.93 g/mol
Exact Mass740.46
IUPAC Namebis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane
SMILESCC.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C
InChIInChI=1S/2C18H27F2N3O2.C2H6/c2*1-5-23(4)11-21-16-10-12(2)17(22-13(16)3)24-14-6-8-15(9-7-14)25-18(19)20;1-2/h2*10-11,14-15,18H,5-9H2,1-4H3;1-2H3/b2*21-11+;
InChIKeyCMPOIPJVUQHWLW-HEONNSGYSA-N
XLogP9.50
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane?
The IUPAC name of bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane (CID 145075532) is bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane.
What is the SMILES notation for bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane?
The canonical SMILES for bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane is CC.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C.CCN(C)/C=N/c1cc(C)c(OC2CCC(OC(F)F)CC2)nc1C.
What is the InChIKey of bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane?
The InChIKey is CMPOIPJVUQHWLW-HEONNSGYSA-N. The full InChI is InChI=1S/2C18H27F2N3O2.C2H6/c2*1-5-23(4)11-21-16-10-12(2)17(22-13(16)3)24-14-6-8-15(9-7-14)25-18(19)20;1-2/h2*10-11,14-15,18H,5-9H2,1-4H3;1-2H3/b2*21-11+;.
What are the key properties of bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane?
bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane has a molecular weight of 740.93 g/mol, XLogP of 9.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-[6-[4-(difluoromethoxy)cyclohexyl]oxy-2,5-dimethyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide);ethane is sourced from PubChem (CID 145075532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).