(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C24H36F2N2O3 — CID 144747419

IUPAC(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(OC(F)F)/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C24H36F2N2O3/c1-5-7-18(6-2)14-28(4)15-21-17(3)8-11-20(22(21)31-24(25)26)23(29)27-12-13-30-16-19-9-10-19/h8,11,15,18-19,24H,3,5-7,9-10,12-14,16H2,1-2,4H3,(H,27,29)/b21-15+
InChIKeyNDCOKJFLMQJGAD-RCCKNPSSSA-N
MW438.56 g/mol
LogP3.35
Rot. Bonds14

About (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747419) has the molecular formula C24H36F2N2O3 and a molecular weight of 438.56 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747419
Molecular FormulaC24H36F2N2O3
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(OC(F)F)/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C24H36F2N2O3/c1-5-7-18(6-2)14-28(4)15-21-17(3)8-11-20(22(21)31-24(25)26)23(29)27-12-13-30-16-19-9-10-19/h8,11,15,18-19,24H,3,5-7,9-10,12-14,16H2,1-2,4H3,(H,27,29)/b21-15+
InChIKeyNDCOKJFLMQJGAD-RCCKNPSSSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123493948
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)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747309
(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]-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
(3E)-2-(difluoromethoxy)-N-(2-methoxyethyl)-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 145584516
N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide
CID 176535238
tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
CID 176527200

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747419) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC2CC2)c(OC(F)F)/c1=C/N(C)CC(CC)CCC.
What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is NDCOKJFLMQJGAD-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H36F2N2O3/c1-5-7-18(6-2)14-28(4)15-21-17(3)8-11-20(22(21)31-24(25)26)23(29)27-12-13-30-16-19-9-10-19/h8,11,15,18-19,24H,3,5-7,9-10,12-14,16H2,1-2,4H3,(H,27,29)/b21-15+.
What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 3.35, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).