N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)

C39H66ClFN8O3 — CID 167496160

IUPACN-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)
SMILESCC.CNC.CNC.[H]/N=C(/CC1CCCCC1)N(C=O)Cc1cccnc1C.[H]/N=C(/Cc1c(F)cccc1Cl)N(C=O)CCN1CCOCC1(C)C
InChIInChI=1S/C17H23ClFN3O2.C16H23N3O.2C2H7N.C2H6/c1-17(2)11-24-9-8-22(17)7-6-21(12-23)16(20)10-13-14(18)4-3-5-15(13)19;1-13-15(8-5-9-18-13)11-19(12-20)16(17)10-14-6-3-2-4-7-14;2*1-3-2;1-2/h3-5,12,20H,6-11H2,1-2H3;5,8-9,12,14,17H,2-4,6-7,10-11H2,1H3;2*3H,1-2H3;1-2H3/b20-16-;17-16-;;;
InChIKeyQTPQJIWAHBCNBT-HBOSIOKGSA-N
MW749.46 g/mol
LogP6.56
Rot. Bonds11

About N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)

N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine) (PubChem CID 167496160) has the molecular formula C39H66ClFN8O3 and a molecular weight of 749.46 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine).

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)
PubChem CID167496160
Molecular FormulaC39H66ClFN8O3
Molecular Weight749.46 g/mol
Exact Mass748.49
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)
SMILESCC.CNC.CNC.[H]/N=C(/CC1CCCCC1)N(C=O)Cc1cccnc1C.[H]/N=C(/Cc1c(F)cccc1Cl)N(C=O)CCN1CCOCC1(C)C
InChIInChI=1S/C17H23ClFN3O2.C16H23N3O.2C2H7N.C2H6/c1-17(2)11-24-9-8-22(17)7-6-21(12-23)16(20)10-13-14(18)4-3-5-15(13)19;1-13-15(8-5-9-18-13)11-19(12-20)16(17)10-14-6-3-2-4-7-14;2*1-3-2;1-2/h3-5,12,20H,6-11H2,1-2H3;5,8-9,12,14,17H,2-4,6-7,10-11H2,1H3;2*3H,1-2H3;1-2H3/b20-16-;17-16-;;;
InChIKeyQTPQJIWAHBCNBT-HBOSIOKGSA-N
XLogP6.56
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.46
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
CID 167496179
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 159522457
2-(2-chloro-6-fluorophenyl)-1-(oxan-3-yl)ethanone
CID 63013840
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
CID 96579454
2-(2-chloro-6-fluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921775
2-(2-chloro-6-fluorophenyl)-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 8819868
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582174

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine) (CID 167496160) is N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine).
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine) is CC.CNC.CNC.[H]/N=C(/CC1CCCCC1)N(C=O)Cc1cccnc1C.[H]/N=C(/Cc1c(F)cccc1Cl)N(C=O)CCN1CCOCC1(C)C.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)?
The InChIKey is QTPQJIWAHBCNBT-HBOSIOKGSA-N. The full InChI is InChI=1S/C17H23ClFN3O2.C16H23N3O.2C2H7N.C2H6/c1-17(2)11-24-9-8-22(17)7-6-21(12-23)16(20)10-13-14(18)4-3-5-15(13)19;1-13-15(8-5-9-18-13)11-19(12-20)16(17)10-14-6-3-2-4-7-14;2*1-3-2;1-2/h3-5,12,20H,6-11H2,1-2H3;5,8-9,12,14,17H,2-4,6-7,10-11H2,1H3;2*3H,1-2H3;1-2H3/b20-16-;17-16-;;;.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)?
N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine) has a molecular weight of 749.46 g/mol, XLogP of 6.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine) is sourced from PubChem (CID 167496160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).