4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane

C34H59F2N5O — CID 176953961

IUPAC4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane
SMILESCCCC(C)C.O=CC1CCC(F)(F)CC1.[H]/N=C(\C)N(/C(C)=N/[H])C(C)CC1CC(C)N1CCC(NC)c1ccccc1
InChIInChI=1S/C21H35N5.C7H10F2O.C6H14/c1-15-13-20(14-16(2)26(17(3)22)18(4)23)25(15)12-11-21(24-5)19-9-7-6-8-10-19;8-7(9)3-1-6(5-10)2-4-7;1-4-5-6(2)3/h6-10,15-16,20-24H,11-14H2,1-5H3;5-6H,1-4H2;6H,4-5H2,1-3H3/b22-17+,23-18+;;
InChIKeyXEDRVPFPIORJCH-XJAABRCYSA-N
MW591.88 g/mol
LogP8.33
Rot. Bonds11

About 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane

4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane (PubChem CID 176953961) has the molecular formula C34H59F2N5O and a molecular weight of 591.88 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane
PubChem CID176953961
Molecular FormulaC34H59F2N5O
Molecular Weight591.88 g/mol
Exact Mass591.47
IUPAC Name4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane
SMILESCCCC(C)C.O=CC1CCC(F)(F)CC1.[H]/N=C(\C)N(/C(C)=N/[H])C(C)CC1CC(C)N1CCC(NC)c1ccccc1
InChIInChI=1S/C21H35N5.C7H10F2O.C6H14/c1-15-13-20(14-16(2)26(17(3)22)18(4)23)25(15)12-11-21(24-5)19-9-7-6-8-10-19;8-7(9)3-1-6(5-10)2-4-7;1-4-5-6(2)3/h6-10,15-16,20-24H,11-14H2,1-5H3;5-6H,1-4H2;6H,4-5H2,1-3H3/b22-17+,23-18+;;
InChIKeyXEDRVPFPIORJCH-XJAABRCYSA-N
XLogP8.33
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine
CID 176954065
N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 123618218
N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953639
3-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methyl-1-phenylpropan-1-amine
CID 83222009
N-[(1S)-3-[3-[ethanimidoyl-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperidine-4-carboximidoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953687
4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide
CID 176954086
N-[(1S)-3-[1'-ethyl-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143238912
4,4-difluoro-N-[1-phenyl-3-[3-[3-propan-2-yl-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 25256536
1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea
CID 112832054
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
3-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 83221696
tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate
CID 152838361

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane?
The IUPAC name of 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane (CID 176953961) is 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane?
The canonical SMILES for 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane is CCCC(C)C.O=CC1CCC(F)(F)CC1.[H]/N=C(\C)N(/C(C)=N/[H])C(C)CC1CC(C)N1CCC(NC)c1ccccc1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane?
The InChIKey is XEDRVPFPIORJCH-XJAABRCYSA-N. The full InChI is InChI=1S/C21H35N5.C7H10F2O.C6H14/c1-15-13-20(14-16(2)26(17(3)22)18(4)23)25(15)12-11-21(24-5)19-9-7-6-8-10-19;8-7(9)3-1-6(5-10)2-4-7;1-4-5-6(2)3/h6-10,15-16,20-24H,11-14H2,1-5H3;5-6H,1-4H2;6H,4-5H2,1-3H3/b22-17+,23-18+;;.
What are the key properties of 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane?
4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane has a molecular weight of 591.88 g/mol, XLogP of 8.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane is sourced from PubChem (CID 176953961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).