[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium

C25H30ClN2O4+ — CID 170232832

IUPAC[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium
SMILESC=[N+]=C(c1ccccc1)c1cc(Cl)ccc1N(CC(=O)OC)C(=O)C[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H30ClN2O4/c1-17(32-25(2,3)4)14-22(29)28(16-23(30)31-6)21-13-12-19(26)15-20(21)24(27-5)18-10-8-7-9-11-18/h7-13,15,17H,5,14,16H2,1-4,6H3/q+1/t17-/m1/s1
InChIKeyHYSCCPQXKRZOEA-QGZVFWFLSA-N
MW457.98 g/mol
LogP4.04
Rot. Bonds8

About [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium

[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium (PubChem CID 170232832) has the molecular formula C25H30ClN2O4+ and a molecular weight of 457.98 g/mol. Its IUPAC name is [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium.

Molecular Properties

Compound Name[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium
PubChem CID170232832
Molecular FormulaC25H30ClN2O4+
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium
SMILESC=[N+]=C(c1ccccc1)c1cc(Cl)ccc1N(CC(=O)OC)C(=O)C[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H30ClN2O4/c1-17(32-25(2,3)4)14-22(29)28(16-23(30)31-6)21-13-12-19(26)15-20(21)24(27-5)18-10-8-7-9-11-18/h7-13,15,17H,5,14,16H2,1-4,6H3/q+1/t17-/m1/s1
InChIKeyHYSCCPQXKRZOEA-QGZVFWFLSA-N
XLogP4.04
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium?
The IUPAC name of [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium (CID 170232832) is [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium.
What is the SMILES notation for [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium?
The canonical SMILES for [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium is C=[N+]=C(c1ccccc1)c1cc(Cl)ccc1N(CC(=O)OC)C(=O)C[C@@H](C)OC(C)(C)C.
What is the InChIKey of [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium?
The InChIKey is HYSCCPQXKRZOEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30ClN2O4/c1-17(32-25(2,3)4)14-22(29)28(16-23(30)31-6)21-13-12-19(26)15-20(21)24(27-5)18-10-8-7-9-11-18/h7-13,15,17H,5,14,16H2,1-4,6H3/q+1/t17-/m1/s1.
What are the key properties of [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium?
[[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium has a molecular weight of 457.98 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-[(2-methoxy-2-oxoethyl)-[(3R)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]phenyl]-phenylmethylidene]-methylideneazanium is sourced from PubChem (CID 170232832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).