1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide

C28H31N3O5 — CID 20697138

IUPAC1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCCc2ccc(O)cc2)cc(C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C28H31N3O5/c1-18(2)31-28(36)23-16-21(26(34)29-13-11-19-3-7-24(32)8-4-19)15-22(17-23)27(35)30-14-12-20-5-9-25(33)10-6-20/h3-10,15-18,32-33H,11-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)
InChIKeyJTAXBDUHOKPQEB-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.18
Rot. Bonds10

About 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide

1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide (PubChem CID 20697138) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide
PubChem CID20697138
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCCc2ccc(O)cc2)cc(C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C28H31N3O5/c1-18(2)31-28(36)23-16-21(26(34)29-13-11-19-3-7-24(32)8-4-19)15-22(17-23)27(35)30-14-12-20-5-9-25(33)10-6-20/h3-10,15-18,32-33H,11-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)
InChIKeyJTAXBDUHOKPQEB-UHFFFAOYSA-N
XLogP3.18
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

CID 209651
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CID 577614
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CID 77033
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CID 10364179
CID 10364179
CID 16224613
CID 16224613
CID 44425580
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CID 765444
CID 765444
CID 1595148
CID 1595148
CID 9885355
CID 9885355
CID 570999
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CID 8579
CID 8579
CID 44413074
CID 44413074

Frequently Asked Questions

What is the IUPAC name of 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide (CID 20697138) is 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide is CC(C)NC(=O)c1cc(C(=O)NCCc2ccc(O)cc2)cc(C(=O)NCCc2ccc(O)cc2)c1.
What is the InChIKey of 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide?
The InChIKey is JTAXBDUHOKPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-18(2)31-28(36)23-16-21(26(34)29-13-11-19-3-7-24(32)8-4-19)15-22(17-23)27(35)30-14-12-20-5-9-25(33)10-6-20/h3-10,15-18,32-33H,11-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,36).
What are the key properties of 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide?
1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide has a molecular weight of 489.57 g/mol, XLogP of 3.18, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N-bis[2-(4-hydroxyphenyl)ethyl]-3-N-propan-2-ylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 20697138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).