(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride

C28H24Cl5N3O2 — CID 140710944

IUPAC(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=NO)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H23Cl4N3O2.ClH/c29-22-8-6-18(12-24(22)31)10-20-15-35(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)34-37)11-19-7-9-23(30)25(32)13-19;/h1-13,26,37H,14-16,33H2;1H/b20-10+,21-11+;/t26-;/m1./s1
InChIKeyFHZNIDRXQFNDFN-VXZMDXPGSA-N
MW611.78 g/mol
LogP7.43
Rot. Bonds5

About (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride

(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 140710944) has the molecular formula C28H24Cl5N3O2 and a molecular weight of 611.78 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID140710944
Molecular FormulaC28H24Cl5N3O2
Molecular Weight611.78 g/mol
Exact Mass609.03
IUPAC Name(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=NO)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H23Cl4N3O2.ClH/c29-22-8-6-18(12-24(22)31)10-20-15-35(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)34-37)11-19-7-9-23(30)25(32)13-19;/h1-13,26,37H,14-16,33H2;1H/b20-10+,21-11+;/t26-;/m1./s1
InChIKeyFHZNIDRXQFNDFN-VXZMDXPGSA-N
XLogP7.43
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 140710944) is (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=NO)/C(=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is FHZNIDRXQFNDFN-VXZMDXPGSA-N. The full InChI is InChI=1S/C28H23Cl4N3O2.ClH/c29-22-8-6-18(12-24(22)31)10-20-15-35(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)34-37)11-19-7-9-23(30)25(32)13-19;/h1-13,26,37H,14-16,33H2;1H/b20-10+,21-11+;/t26-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
(2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 611.78 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-hydroxyiminopiperidin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 140710944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).