3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide

C37H54N4O2 — CID 142229339

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide
SMILESCN(C)c1nc(CCCC2CCC(CNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12
InChIInChI=1S/C37H54N4O2/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)20-21-33(42)38-24-26-18-16-25(17-19-26)12-11-15-32-39-31-14-10-9-13-28(31)35(40-32)41(7)8/h9-10,13-14,22-23,25-26,43H,11-12,15-21,24H2,1-8H3,(H,38,42)
InChIKeyZRSJRNWRQHAQFM-UHFFFAOYSA-N
MW586.87 g/mol
LogP7.87
Rot. Bonds10

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide (PubChem CID 142229339) has the molecular formula C37H54N4O2 and a molecular weight of 586.87 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide
PubChem CID142229339
Molecular FormulaC37H54N4O2
Molecular Weight586.87 g/mol
Exact Mass586.42
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide
SMILESCN(C)c1nc(CCCC2CCC(CNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12
InChIInChI=1S/C37H54N4O2/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)20-21-33(42)38-24-26-18-16-25(17-19-26)12-11-15-32-39-31-14-10-9-13-28(31)35(40-32)41(7)8/h9-10,13-14,22-23,25-26,43H,11-12,15-21,24H2,1-8H3,(H,38,42)
InChIKeyZRSJRNWRQHAQFM-UHFFFAOYSA-N
XLogP7.87
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide with MolForge

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Related Compounds

N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 142230208
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578
N,N-dimethyl-2-[3-[4-[[(2-methyl-5-phenylfuran-3-yl)methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142231140
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]nonanamide
CID 142230266
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N,N-dimethyl-2-[3-[4-[(quinolin-8-ylmethylamino)methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142228277
N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]-5-thiophen-2-ylpentanamide
CID 142229217
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide
CID 3095476
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
CID 3955935
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone
CID 142229933
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide (CID 142229339) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide is CN(C)c1nc(CCCC2CCC(CNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide?
The InChIKey is ZRSJRNWRQHAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O2/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)20-21-33(42)38-24-26-18-16-25(17-19-26)12-11-15-32-39-31-14-10-9-13-28(31)35(40-32)41(7)8/h9-10,13-14,22-23,25-26,43H,11-12,15-21,24H2,1-8H3,(H,38,42).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide has a molecular weight of 586.87 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide is sourced from PubChem (CID 142229339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).