azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C21H33F2N3O2 — CID 144747372

IUPACazetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC.NCC1CNC1
InChIInChI=1S/C17H23F2NO2.C4H10N2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19;5-1-4-2-6-3-4/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21);4,6H,1-3,5H2/b14-7-;
InChIKeyOWMGINHLEILXSX-KIUKIJHYSA-N
MW397.51 g/mol
LogP1.51
Rot. Bonds8

About azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747372) has the molecular formula C21H33F2N3O2 and a molecular weight of 397.51 g/mol. Its IUPAC name is azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Nameazetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747372
Molecular FormulaC21H33F2N3O2
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Nameazetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC.NCC1CNC1
InChIInChI=1S/C17H23F2NO2.C4H10N2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19;5-1-4-2-6-3-4/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21);4,6H,1-3,5H2/b14-7-;
InChIKeyOWMGINHLEILXSX-KIUKIJHYSA-N
XLogP1.51
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
CID 123788739
(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188722
(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747832
(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747373
2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-6-methyl-3H-isoquinoline-7-carboxamide
CID 123264977
(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane
CID 144747752
(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747753

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747372) is azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC.NCC1CNC1.
What is the InChIKey of azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is OWMGINHLEILXSX-KIUKIJHYSA-N. The full InChI is InChI=1S/C17H23F2NO2.C4H10N2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19;5-1-4-2-6-3-4/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21);4,6H,1-3,5H2/b14-7-;.
What are the key properties of azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).