(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C29H44F2N2O4 — CID 144747309

IUPAC(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=C(CCCC(CCC)CN(C)/C=c1/c(OC(F)F)c(C(=O)NCCOCC2CC2)ccc1=C)OCC
InChIInChI=1S/C29H44F2N2O4/c1-6-9-23(11-8-10-22(4)36-7-2)18-33(5)19-26-21(3)12-15-25(27(26)37-29(30)31)28(34)32-16-17-35-20-24-13-14-24/h12,15,19,23-24,29H,3-4,6-11,13-14,16-18,20H2,1-2,5H3,(H,32,34)/b26-19+
InChIKeyGFWZFOMGJDWKCB-LGUFXXKBSA-N
MW522.68 g/mol
LogP4.66
Rot. Bonds19

About (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747309) has the molecular formula C29H44F2N2O4 and a molecular weight of 522.68 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747309
Molecular FormulaC29H44F2N2O4
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=C(CCCC(CCC)CN(C)/C=c1/c(OC(F)F)c(C(=O)NCCOCC2CC2)ccc1=C)OCC
InChIInChI=1S/C29H44F2N2O4/c1-6-9-23(11-8-10-22(4)36-7-2)18-33(5)19-26-21(3)12-15-25(27(26)37-29(30)31)28(34)32-16-17-35-20-24-13-14-24/h12,15,19,23-24,29H,3-4,6-11,13-14,16-18,20H2,1-2,5H3,(H,32,34)/b26-19+
InChIKeyGFWZFOMGJDWKCB-LGUFXXKBSA-N
XLogP4.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123939926
(3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 134188919
(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747314
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-4-methylidene-3-[[methyl-(6-propan-2-yloxy-2-propylhept-6-enyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747381
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747419
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747686
(3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747751
(3E)-3-[[[2-ethyl-4-(methylamino)butyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 145584493
tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
CID 176527200
(3E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-methylidene-3-[[methyl-[6-[(2-methylpropan-2-yl)oxy]-2-propylhept-6-enyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide;ethane;methane
CID 144747760
(3E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-methylidene-3-[[methyl-[6-[(2-methylpropan-2-yl)oxy]-2-propylhept-6-enyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747761

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747309) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=C(CCCC(CCC)CN(C)/C=c1/c(OC(F)F)c(C(=O)NCCOCC2CC2)ccc1=C)OCC.
What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GFWZFOMGJDWKCB-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H44F2N2O4/c1-6-9-23(11-8-10-22(4)36-7-2)18-33(5)19-26-21(3)12-15-25(27(26)37-29(30)31)28(34)32-16-17-35-20-24-13-14-24/h12,15,19,23-24,29H,3-4,6-11,13-14,16-18,20H2,1-2,5H3,(H,32,34)/b26-19+.
What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 522.68 g/mol, XLogP of 4.66, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).