1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine

C38H61F2N4O2P — CID 172588948

IUPAC1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine
SMILESCC.CCc1c(P)cc(CNC(C)C2CCC2)cc1C(C)=O.FCF.[H]/N=C(\CC)C(c1cc(C)nc(C2CC2)c1)C1COC1.[H]/N=C/C
InChIInChI=1S/C17H26NOP.C16H22N2O.C2H5N.C2H6.CH2F2/c1-4-15-16(12(3)19)8-13(9-17(15)20)10-18-11(2)14-6-5-7-14;1-3-14(17)16(13-8-19-9-13)12-6-10(2)18-15(7-12)11-4-5-11;1-2-3;1-2;2-1-3/h8-9,11,14,18H,4-7,10,20H2,1-3H3;6-7,11,13,16-17H,3-5,8-9H2,1-2H3;2-3H,1H3;1-2H3;1H2/b;17-14+;3-2+;;
InChIKeyGJNOADCSBAOUIN-IGZMDDDVSA-N
MW674.90 g/mol
LogP9.22
Rot. Bonds11

About 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine

1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine (PubChem CID 172588948) has the molecular formula C38H61F2N4O2P and a molecular weight of 674.90 g/mol. Its IUPAC name is 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine.

Molecular Properties

Compound Name1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine
PubChem CID172588948
Molecular FormulaC38H61F2N4O2P
Molecular Weight674.90 g/mol
Exact Mass674.45
IUPAC Name1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine
SMILESCC.CCc1c(P)cc(CNC(C)C2CCC2)cc1C(C)=O.FCF.[H]/N=C(\CC)C(c1cc(C)nc(C2CC2)c1)C1COC1.[H]/N=C/C
InChIInChI=1S/C17H26NOP.C16H22N2O.C2H5N.C2H6.CH2F2/c1-4-15-16(12(3)19)8-13(9-17(15)20)10-18-11(2)14-6-5-7-14;1-3-14(17)16(13-8-19-9-13)12-6-10(2)18-15(7-12)11-4-5-11;1-2-3;1-2;2-1-3/h8-9,11,14,18H,4-7,10,20H2,1-3H3;6-7,11,13,16-17H,3-5,8-9H2,1-2H3;2-3H,1H3;1-2H3;1H2/b;17-14+;3-2+;;
InChIKeyGJNOADCSBAOUIN-IGZMDDDVSA-N
XLogP9.22
TPSA98.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.90
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane
CID 172589055
4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
CID 172589000
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
(1R)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81395487
(1S)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81386110
(1S)-1-cyclohexyl-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105403256
5-[(1-cyclohexylethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103249941
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
CID 172589083
5-[(1-cyclobutylethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103268286
methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 115908711
4-[(1-cyclohexylethylamino)methyl]-2,6-dimethylphenol
CID 62405183

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine?
The IUPAC name of 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine (CID 172588948) is 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine.
What is the SMILES notation for 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine?
The canonical SMILES for 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine is CC.CCc1c(P)cc(CNC(C)C2CCC2)cc1C(C)=O.FCF.[H]/N=C(\CC)C(c1cc(C)nc(C2CC2)c1)C1COC1.[H]/N=C/C.
What is the InChIKey of 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine?
The InChIKey is GJNOADCSBAOUIN-IGZMDDDVSA-N. The full InChI is InChI=1S/C17H26NOP.C16H22N2O.C2H5N.C2H6.CH2F2/c1-4-15-16(12(3)19)8-13(9-17(15)20)10-18-11(2)14-6-5-7-14;1-3-14(17)16(13-8-19-9-13)12-6-10(2)18-15(7-12)11-4-5-11;1-2-3;1-2;2-1-3/h8-9,11,14,18H,4-7,10,20H2,1-3H3;6-7,11,13,16-17H,3-5,8-9H2,1-2H3;2-3H,1H3;1-2H3;1H2/b;17-14+;3-2+;;.
What are the key properties of 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine?
1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine has a molecular weight of 674.90 g/mol, XLogP of 9.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine is sourced from PubChem (CID 172588948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).