(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C20H30F2N2O2 — CID 144747832

IUPAC(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/N(C)CC(C)CC
InChIInChI=1S/C20H30F2N2O2/c1-7-14(2)12-24(6)13-17-11-18(16(4)10-15(17)3)19(25)23-8-9-26-20(5,21)22/h10-11,13-14H,3,7-9,12H2,1-2,4-6H3,(H,23,25)/b17-13-
InChIKeyKVQFUVJWAZCDMU-LGMDPLHJSA-N
MW368.47 g/mol
LogP2.48
Rot. Bonds9

About (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747832) has the molecular formula C20H30F2N2O2 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747832
Molecular FormulaC20H30F2N2O2
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/N(C)CC(C)CC
InChIInChI=1S/C20H30F2N2O2/c1-7-14(2)12-24(6)13-17-11-18(16(4)10-15(17)3)19(25)23-8-9-26-20(5,21)22/h10-11,13-14H,3,7-9,12H2,1-2,4-6H3,(H,23,25)/b17-13-
InChIKeyKVQFUVJWAZCDMU-LGMDPLHJSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
CID 123863199
(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
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747277
azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747372
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747390
(3E)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747424
ethane;N-[(1E)-4-methyl-2-[2-(2,2,2-trifluoroethyl)morpholine-4-carbonyl]penta-1,3-dienyl]formamide
CID 156716619
Ethane;1-(2-methoxyethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041508
Ethane;3-ethyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
CID 157041510
Ethane;1-(3-morpholin-4-ylpropyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041812
6-fluoro-4-methyl-N-(3-morpholin-4-ylpropyl)cyclohexa-1,5-diene-1-carboxamide
CID 163601672

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (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) is (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/N(C)CC(C)CC.
What is the InChIKey of (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KVQFUVJWAZCDMU-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H30F2N2O2/c1-7-14(2)12-24(6)13-17-11-18(16(4)10-15(17)3)19(25)23-8-9-26-20(5,21)22/h10-11,13-14H,3,7-9,12H2,1-2,4-6H3,(H,23,25)/b17-13-.
What are the key properties of (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 368.47 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).