CID 46854864

C22H20ClN3O3 — CID 46854864

IUPAC—
SMILESCN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C22H20ClN3O3/c1-25-12-16(13-7-9-14(23)10-8-13)21(11-18(27)26(2)20(21)29)22(25)15-5-3-4-6-17(15)24-19(22)28/h3-10,16H,11-12H2,1-2H3,(H,24,28)/t16-,21+,22+/m1/s1
InChIKeyZMLNVAMDZOHNRI-XGRCMKMKSA-N
MW409.87 g/mol
LogP2.59
Rot. Bonds1

About CID 46854864

CID 46854864 (PubChem CID 46854864) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol.

Molecular Properties

Compound NameCID 46854864
PubChem CID46854864
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name—
SMILESCN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C22H20ClN3O3/c1-25-12-16(13-7-9-14(23)10-8-13)21(11-18(27)26(2)20(21)29)22(25)15-5-3-4-6-17(15)24-19(22)28/h3-10,16H,11-12H2,1-2H3,(H,24,28)/t16-,21+,22+/m1/s1
InChIKeyZMLNVAMDZOHNRI-XGRCMKMKSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46854864?
The IUPAC name of CID 46854864 (CID 46854864) is not available.
What is the SMILES notation for CID 46854864?
The canonical SMILES for CID 46854864 is CN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 46854864?
The InChIKey is ZMLNVAMDZOHNRI-XGRCMKMKSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-25-12-16(13-7-9-14(23)10-8-13)21(11-18(27)26(2)20(21)29)22(25)15-5-3-4-6-17(15)24-19(22)28/h3-10,16H,11-12H2,1-2H3,(H,24,28)/t16-,21+,22+/m1/s1.
What are the key properties of CID 46854864?
CID 46854864 has a molecular weight of 409.87 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46854864 is sourced from PubChem (CID 46854864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).