N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene

C59H97F2N3O7 — CID 176967446

IUPACN-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene
SMILESCC(=O)CNC(=O)CCC1CCCC(C)C1.CC1CC1.CCC.CCCC(CC(=O)O)Cc1ccc(C(C)(F)F)cc1.CCCCNC(=O)c1ccc(CC)cc1.CCCO.Cc1ccccc1.NC=O
InChIInChI=1S/C15H20F2O2.C13H23NO2.C13H19NO.C7H8.C4H8.C3H8O.C3H8.CH3NO/c1-3-4-12(10-14(18)19)9-11-5-7-13(8-6-11)15(2,16)17;1-10-4-3-5-12(8-10)6-7-13(16)14-9-11(2)15;1-3-5-10-14-13(15)12-8-6-11(4-2)7-9-12;1-7-5-3-2-4-6-7;1-4-2-3-4;1-2-3-4;1-3-2;2-1-3/h5-8,12H,3-4,9-10H2,1-2H3,(H,18,19);10,12H,3-9H2,1-2H3,(H,14,16);6-9H,3-5,10H2,1-2H3,(H,14,15);2-6H,1H3;2*4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3)
InChIKeyWSADPOYDKWQIOR-UHFFFAOYSA-N
MW998.43 g/mol
LogP13.63
Rot. Bonds18

About N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene

N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene (PubChem CID 176967446) has the molecular formula C59H97F2N3O7 and a molecular weight of 998.43 g/mol. Its IUPAC name is N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene.

Molecular Properties

Compound NameN-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene
PubChem CID176967446
Molecular FormulaC59H97F2N3O7
Molecular Weight998.43 g/mol
Exact Mass997.73
IUPAC NameN-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene
SMILESCC(=O)CNC(=O)CCC1CCCC(C)C1.CC1CC1.CCC.CCCC(CC(=O)O)Cc1ccc(C(C)(F)F)cc1.CCCCNC(=O)c1ccc(CC)cc1.CCCO.Cc1ccccc1.NC=O
InChIInChI=1S/C15H20F2O2.C13H23NO2.C13H19NO.C7H8.C4H8.C3H8O.C3H8.CH3NO/c1-3-4-12(10-14(18)19)9-11-5-7-13(8-6-11)15(2,16)17;1-10-4-3-5-12(8-10)6-7-13(16)14-9-11(2)15;1-3-5-10-14-13(15)12-8-6-11(4-2)7-9-12;1-7-5-3-2-4-6-7;1-4-2-3-4;1-2-3-4;1-3-2;2-1-3/h5-8,12H,3-4,9-10H2,1-2H3,(H,18,19);10,12H,3-9H2,1-2H3,(H,14,16);6-9H,3-5,10H2,1-2H3,(H,14,15);2-6H,1H3;2*4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3)
InChIKeyWSADPOYDKWQIOR-UHFFFAOYSA-N
XLogP13.63
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.43
LogP ≤ 513.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene with MolForge

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Related Compounds

aminomethanol;8-[[4-[difluoro-(hydroxyamino)methyl]phenyl]methyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]-6-oxoundecanamide;1-(4-ethylcyclohexa-2,4-dien-1-yl)ethanone;formamide;hexan-2-amine;5-(3-methylcyclohexyl)oxypentan-2-one;propane;toluene
CID 176967413
5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
CID 90853661
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304
[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 162046330
3-bromo-4-methyl-N-[2-(3-methylcyclohexyl)ethyl]benzamide
CID 81471729
3-amino-N-[2-(3-methylcyclohexyl)ethyl]benzamide;hydrochloride
CID 119783133
4-tert-butyl-N-[3-oxo-3-(pentan-2-ylamino)propyl]benzamide
CID 18166332
N-(3-cyclopentylpropyl)-4-(propylamino)benzamide
CID 106015559
N-[4-(1-aminohexan-2-ylamino)-4-oxobutyl]benzamide
CID 119668614
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene?
The IUPAC name of N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene (CID 176967446) is N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene.
What is the SMILES notation for N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene?
The canonical SMILES for N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene is CC(=O)CNC(=O)CCC1CCCC(C)C1.CC1CC1.CCC.CCCC(CC(=O)O)Cc1ccc(C(C)(F)F)cc1.CCCCNC(=O)c1ccc(CC)cc1.CCCO.Cc1ccccc1.NC=O.
What is the InChIKey of N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene?
The InChIKey is WSADPOYDKWQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2.C13H23NO2.C13H19NO.C7H8.C4H8.C3H8O.C3H8.CH3NO/c1-3-4-12(10-14(18)19)9-11-5-7-13(8-6-11)15(2,16)17;1-10-4-3-5-12(8-10)6-7-13(16)14-9-11(2)15;1-3-5-10-14-13(15)12-8-6-11(4-2)7-9-12;1-7-5-3-2-4-6-7;1-4-2-3-4;1-2-3-4;1-3-2;2-1-3/h5-8,12H,3-4,9-10H2,1-2H3,(H,18,19);10,12H,3-9H2,1-2H3,(H,14,16);6-9H,3-5,10H2,1-2H3,(H,14,15);2-6H,1H3;2*4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3).
What are the key properties of N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene?
N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene has a molecular weight of 998.43 g/mol, XLogP of 13.63, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-ethylbenzamide;3-[[4-(1,1-difluoroethyl)phenyl]methyl]hexanoic acid;formamide;3-(3-methylcyclohexyl)-N-(2-oxopropyl)propanamide;methylcyclopropane;propane;propan-1-ol;toluene is sourced from PubChem (CID 176967446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).