(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione

C20H22N4O3 — CID 52943949

IUPAC(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione
SMILESO=C1CNC(=O)CNC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C20H22N4O3/c25-17-12-22-18(26)13-23-20(27)16(11-21-17)19(14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,16,19,24H,11-13H2,(H,21,25)(H,22,26)(H,23,27)/t16-,19+/m1/s1
InChIKeyXLXKEWHHCHJFKI-APWZRJJASA-N
MW366.42 g/mol
LogP0.82
Rot. Bonds4

About (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione

(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione (PubChem CID 52943949) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione.

Molecular Properties

Compound Name(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione
PubChem CID52943949
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione
SMILESO=C1CNC(=O)CNC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C20H22N4O3/c25-17-12-22-18(26)13-23-20(27)16(11-21-17)19(14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,16,19,24H,11-13H2,(H,21,25)(H,22,26)(H,23,27)/t16-,19+/m1/s1
InChIKeyXLXKEWHHCHJFKI-APWZRJJASA-N
XLogP0.82
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione?
The IUPAC name of (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione (CID 52943949) is (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione.
What is the SMILES notation for (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione?
The canonical SMILES for (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione is O=C1CNC(=O)CNC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1.
What is the InChIKey of (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione?
The InChIKey is XLXKEWHHCHJFKI-APWZRJJASA-N. The full InChI is InChI=1S/C20H22N4O3/c25-17-12-22-18(26)13-23-20(27)16(11-21-17)19(14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,16,19,24H,11-13H2,(H,21,25)(H,22,26)(H,23,27)/t16-,19+/m1/s1.
What are the key properties of (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione?
(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione has a molecular weight of 366.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione is sourced from PubChem (CID 52943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).