5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C29H39N5O2 — CID 143820633

IUPAC5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N)cc4C#N)CC3)CC2)cc1
InChIInChI=1S/C29H39N5O2/c1-29(2,3)22-4-9-25(10-5-22)33-14-16-34(17-15-33)28(35)20-36-26-11-7-24(8-12-26)32-27-13-6-23(31)18-21(27)19-30/h4-6,9-10,13,18,24,26,32H,7-8,11-12,14-17,20,31H2,1-3H3
InChIKeyBLHDTJSGJCVCHK-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.53
Rot. Bonds6

About 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 143820633) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID143820633
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N)cc4C#N)CC3)CC2)cc1
InChIInChI=1S/C29H39N5O2/c1-29(2,3)22-4-9-25(10-5-22)33-14-16-34(17-15-33)28(35)20-36-26-11-7-24(8-12-26)32-27-13-6-23(31)18-21(27)19-30/h4-6,9-10,13,18,24,26,32H,7-8,11-12,14-17,20,31H2,1-3H3
InChIKeyBLHDTJSGJCVCHK-UHFFFAOYSA-N
XLogP4.53
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
CID 58118319
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 61286168
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;3-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 158685477
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 143820633) is 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N)cc4C#N)CC3)CC2)cc1.
What is the InChIKey of 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is BLHDTJSGJCVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-29(2,3)22-4-9-25(10-5-22)33-14-16-34(17-15-33)28(35)20-36-26-11-7-24(8-12-26)32-27-13-6-23(31)18-21(27)19-30/h4-6,9-10,13,18,24,26,32H,7-8,11-12,14-17,20,31H2,1-3H3.
What are the key properties of 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 489.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 143820633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).