2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide

C33H46N4O2 — CID 23027512

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide
SMILESCN(C)c1cc(NC2CCC(NC(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12
InChIInChI=1S/C33H46N4O2/c1-32(2,3)25-17-21(18-26(31(25)39)33(4,5)6)19-30(38)35-23-15-13-22(14-16-23)34-29-20-28(37(7)8)24-11-9-10-12-27(24)36-29/h9-12,17-18,20,22-23,39H,13-16,19H2,1-8H3,(H,34,36)(H,35,38)
InChIKeyFBIAPDZPQFIUSE-UHFFFAOYSA-N
MW530.76 g/mol
LogP6.68
Rot. Bonds6

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide

2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23027512) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide
PubChem CID23027512
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide
SMILESCN(C)c1cc(NC2CCC(NC(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12
InChIInChI=1S/C33H46N4O2/c1-32(2,3)25-17-21(18-26(31(25)39)33(4,5)6)19-30(38)35-23-15-13-22(14-16-23)34-29-20-28(37(7)8)24-11-9-10-12-27(24)36-29/h9-12,17-18,20,22-23,39H,13-16,19H2,1-8H3,(H,34,36)(H,35,38)
InChIKeyFBIAPDZPQFIUSE-UHFFFAOYSA-N
XLogP6.68
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide (CID 23027512) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide is CN(C)c1cc(NC2CCC(NC(=O)Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)nc2ccccc12.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is FBIAPDZPQFIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O2/c1-32(2,3)25-17-21(18-26(31(25)39)33(4,5)6)19-30(38)35-23-15-13-22(14-16-23)34-29-20-28(37(7)8)24-11-9-10-12-27(24)36-29/h9-12,17-18,20,22-23,39H,13-16,19H2,1-8H3,(H,34,36)(H,35,38).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 530.76 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23027512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).