3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide

C28H37F3N4O5 — CID 144669475

IUPAC3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N=C(N)N)cc1OC.O=C(CCC1CCCCC1)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2.C11H15N3O3/c18-17(19,20)23-15-8-4-7-14(11-15)12-21-16(22)10-9-13-5-2-1-3-6-13;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,21,22);3-5H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyXDHLKWDOLAZQMH-UHFFFAOYSA-N
MW566.62 g/mol
LogP4.61
Rot. Bonds10

About 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide

3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 144669475) has the molecular formula C28H37F3N4O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID144669475
Molecular FormulaC28H37F3N4O5
Molecular Weight566.62 g/mol
Exact Mass566.27
IUPAC Name3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N=C(N)N)cc1OC.O=C(CCC1CCCCC1)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2.C11H15N3O3/c18-17(19,20)23-15-8-4-7-14(11-15)12-21-16(22)10-9-13-5-2-1-3-6-13;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,21,22);3-5H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyXDHLKWDOLAZQMH-UHFFFAOYSA-N
XLogP4.61
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
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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Related Compounds

3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 144669501
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
CID 144669418
N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669534
4-cyclohexyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 55656409
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 55544425
N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
CID 144669611
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(2,4,6-trifluorophenyl)acetamide
CID 144669466
3-cyclohexyl-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]propanamide
CID 55930556
3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 144669622
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 31424405

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide (CID 144669475) is 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N=C(N)N)cc1OC.O=C(CCC1CCCCC1)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is XDHLKWDOLAZQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2.C11H15N3O3/c18-17(19,20)23-15-8-4-7-14(11-15)12-21-16(22)10-9-13-5-2-1-3-6-13;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,21,22);3-5H,6H2,1-2H3,(H4,12,13,14,15).
What are the key properties of 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 566.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 144669475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).