N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene

C32H50F2N2O2 — CID 143107955

IUPACN-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene
SMILESCC.CC(=O)NCC(O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1.CCc1cc(F)cc(F)c1
InChIInChI=1S/C22H36N2O2.C8H8F2.C2H6/c1-16-11-18(21(3,4)5)13-19(12-16)22(9-7-6-8-10-22)24-15-20(26)14-23-17(2)25;1-2-6-3-7(9)5-8(10)4-6;1-2/h11-13,20,24,26H,6-10,14-15H2,1-5H3,(H,23,25);3-5H,2H2,1H3;1-2H3
InChIKeyLBOQPYUUWZISJK-UHFFFAOYSA-N
MW532.76 g/mol
LogP7.09
Rot. Bonds7

About N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene

N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene (PubChem CID 143107955) has the molecular formula C32H50F2N2O2 and a molecular weight of 532.76 g/mol. Its IUPAC name is N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene.

Molecular Properties

Compound NameN-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene
PubChem CID143107955
Molecular FormulaC32H50F2N2O2
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC NameN-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene
SMILESCC.CC(=O)NCC(O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1.CCc1cc(F)cc(F)c1
InChIInChI=1S/C22H36N2O2.C8H8F2.C2H6/c1-16-11-18(21(3,4)5)13-19(12-16)22(9-7-6-8-10-22)24-15-20(26)14-23-17(2)25;1-2-6-3-7(9)5-8(10)4-6;1-2/h11-13,20,24,26H,6-10,14-15H2,1-5H3,(H,23,25);3-5H,2H2,1H3;1-2H3
InChIKeyLBOQPYUUWZISJK-UHFFFAOYSA-N
XLogP7.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591290
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
N-[4-[[1-(3-tert-butyl-5-chlorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591413
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 58591522
5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 70332646
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591470
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide
CID 143107527

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene?
The IUPAC name of N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene (CID 143107955) is N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene.
What is the SMILES notation for N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene?
The canonical SMILES for N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene is CC.CC(=O)NCC(O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1.CCc1cc(F)cc(F)c1.
What is the InChIKey of N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene?
The InChIKey is LBOQPYUUWZISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2.C8H8F2.C2H6/c1-16-11-18(21(3,4)5)13-19(12-16)22(9-7-6-8-10-22)24-15-20(26)14-23-17(2)25;1-2-6-3-7(9)5-8(10)4-6;1-2/h11-13,20,24,26H,6-10,14-15H2,1-5H3,(H,23,25);3-5H,2H2,1H3;1-2H3.
What are the key properties of N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene?
N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene has a molecular weight of 532.76 g/mol, XLogP of 7.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene is sourced from PubChem (CID 143107955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).