N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine

C31H43FN4O4 — CID 168927165

IUPACN-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC)cc1.CN(CC(C)(C)C)C(=O)C1(C=O)CC1
InChIInChI=1S/C20H24FN3O2.C11H19NO2/c1-5-23-20(24-16-8-6-15(22-3)7-9-16)19-14(2)12-17(13-18(19)21)26-11-10-25-4;1-10(2,3)7-12(4)9(14)11(8-13)5-6-11/h5-9,12-13,22,24H,2,10-11H2,1,3-4H3;8H,5-7H2,1-4H3/b20-19-,23-5-;
InChIKeyKWCUYRVNPCPHCY-JFJJCLCFSA-N
MW554.71 g/mol
LogP4.04
Rot. Bonds11

About N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine

N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 168927165) has the molecular formula C31H43FN4O4 and a molecular weight of 554.71 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine
PubChem CID168927165
Molecular FormulaC31H43FN4O4
Molecular Weight554.71 g/mol
Exact Mass554.33
IUPAC NameN-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC)cc1.CN(CC(C)(C)C)C(=O)C1(C=O)CC1
InChIInChI=1S/C20H24FN3O2.C11H19NO2/c1-5-23-20(24-16-8-6-15(22-3)7-9-16)19-14(2)12-17(13-18(19)21)26-11-10-25-4;1-10(2,3)7-12(4)9(14)11(8-13)5-6-11/h5-9,12-13,22,24H,2,10-11H2,1,3-4H3;8H,5-7H2,1-4H3/b20-19-,23-5-;
InChIKeyKWCUYRVNPCPHCY-JFJJCLCFSA-N
XLogP4.04
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
CID 168926885
N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane
CID 168927029
4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
CID 168926823
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane
CID 168927264
3-(dimethylamino)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 46437083
1-(aminomethyl)-N-[4-(2-methoxyethoxy)phenyl]cyclopropane-1-carboxamide
CID 115452621
1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
CID 168927256
2,4-difluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17178097
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine (CID 168927165) is N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine is C=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC)cc1.CN(CC(C)(C)C)C(=O)C1(C=O)CC1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is KWCUYRVNPCPHCY-JFJJCLCFSA-N. The full InChI is InChI=1S/C20H24FN3O2.C11H19NO2/c1-5-23-20(24-16-8-6-15(22-3)7-9-16)19-14(2)12-17(13-18(19)21)26-11-10-25-4;1-10(2,3)7-12(4)9(14)11(8-13)5-6-11/h5-9,12-13,22,24H,2,10-11H2,1,3-4H3;8H,5-7H2,1-4H3/b20-19-,23-5-;.
What are the key properties of N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine?
N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 554.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-formyl-N-methylcyclopropane-1-carboxamide;4-N-[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 168927165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).