1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide

C33H33N3O6 — CID 139248401

IUPAC1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
SMILESO=C(NC(CO)c1ccccc1)c1cc(C(=O)NC(CO)c2ccccc2)cc(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C33H33N3O6/c37-19-28(22-10-4-1-5-11-22)34-31(40)25-16-26(32(41)35-29(20-38)23-12-6-2-7-13-23)18-27(17-25)33(42)36-30(21-39)24-14-8-3-9-15-24/h1-18,28-30,37-39H,19-21H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyOTGMXZDGLLARQR-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.08
Rot. Bonds12

About 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide (PubChem CID 139248401) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
PubChem CID139248401
Molecular FormulaC33H33N3O6
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Name1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
SMILESO=C(NC(CO)c1ccccc1)c1cc(C(=O)NC(CO)c2ccccc2)cc(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C33H33N3O6/c37-19-28(22-10-4-1-5-11-22)34-31(40)25-16-26(32(41)35-29(20-38)23-12-6-2-7-13-23)18-27(17-25)33(42)36-30(21-39)24-14-8-3-9-15-24/h1-18,28-30,37-39H,19-21H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyOTGMXZDGLLARQR-UHFFFAOYSA-N
XLogP3.08
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
3-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methylbenzamide
CID 110004090
4-(hydroxymethyl)-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63182295
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
4-N-(2-hydroxy-1-phenylethyl)benzene-1,4-dicarboxamide
CID 63182176
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
3-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methylbenzamide
CID 107861785

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide (CID 139248401) is 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide is O=C(NC(CO)c1ccccc1)c1cc(C(=O)NC(CO)c2ccccc2)cc(C(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide?
The InChIKey is OTGMXZDGLLARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6/c37-19-28(22-10-4-1-5-11-22)34-31(40)25-16-26(32(41)35-29(20-38)23-12-6-2-7-13-23)18-27(17-25)33(42)36-30(21-39)24-14-8-3-9-15-24/h1-18,28-30,37-39H,19-21H2,(H,34,40)(H,35,41)(H,36,42).
What are the key properties of 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide has a molecular weight of 567.64 g/mol, XLogP of 3.08, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 139248401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).