N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide

C45H62F2N4O3 — CID 91363823

IUPACN,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide
SMILESCc1ccc(C)c(OC(CCC(C)(C)C(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)CC(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)c1
InChIInChI=1S/C45H62F2N4O3/c1-31-15-16-32(2)40(27-31)54-39(30-41(52)48-37-17-23-44(24-18-37,50(5)6)33-11-9-13-35(46)28-33)21-22-43(3,4)42(53)49-38-19-25-45(26-20-38,51(7)8)34-12-10-14-36(47)29-34/h9-16,27-29,37-39H,17-26,30H2,1-8H3,(H,48,52)(H,49,53)
InChIKeyOTXZTXVHFXMCTH-UHFFFAOYSA-N
MW745.01 g/mol
LogP8.56
Rot. Bonds14

About N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide

N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide (PubChem CID 91363823) has the molecular formula C45H62F2N4O3 and a molecular weight of 745.01 g/mol. Its IUPAC name is N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide
PubChem CID91363823
Molecular FormulaC45H62F2N4O3
Molecular Weight745.01 g/mol
Exact Mass744.48
IUPAC NameN,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide
SMILESCc1ccc(C)c(OC(CCC(C)(C)C(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)CC(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)c1
InChIInChI=1S/C45H62F2N4O3/c1-31-15-16-32(2)40(27-31)54-39(30-41(52)48-37-17-23-44(24-18-37,50(5)6)33-11-9-13-35(46)28-33)21-22-43(3,4)42(53)49-38-19-25-45(26-20-38,51(7)8)34-12-10-14-36(47)29-34/h9-16,27-29,37-39H,17-26,30H2,1-8H3,(H,48,52)(H,49,53)
InChIKeyOTXZTXVHFXMCTH-UHFFFAOYSA-N
XLogP8.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide with MolForge

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Related Compounds

N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-2-phenoxybenzamide
CID 11669193
4-(2,3-dihydroindol-1-yl)-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-4-oxobutanamide
CID 66621576
N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide
CID 66621443
N-(1-benzylpiperidin-4-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 151616456
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11711207
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde
CID 142457626
N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10257998
N-cyclopropyl-2-(2,5-dimethylphenoxy)acetamide
CID 4113350
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-phenylcyclohexyl]acetamide
CID 11560885
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142458019
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(3-fluorophenyl)acetohydrazide
CID 27568831

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide?
The IUPAC name of N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide (CID 91363823) is N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide.
What is the SMILES notation for N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide?
The canonical SMILES for N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide is Cc1ccc(C)c(OC(CCC(C)(C)C(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)CC(=O)NC2CCC(c3cccc(F)c3)(N(C)C)CC2)c1.
What is the InChIKey of N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide?
The InChIKey is OTXZTXVHFXMCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62F2N4O3/c1-31-15-16-32(2)40(27-31)54-39(30-41(52)48-37-17-23-44(24-18-37,50(5)6)33-11-9-13-35(46)28-33)21-22-43(3,4)42(53)49-38-19-25-45(26-20-38,51(7)8)34-12-10-14-36(47)29-34/h9-16,27-29,37-39H,17-26,30H2,1-8H3,(H,48,52)(H,49,53).
What are the key properties of N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide?
N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide has a molecular weight of 745.01 g/mol, XLogP of 8.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylheptanediamide is sourced from PubChem (CID 91363823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).