(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C25H28ClN3O3 — CID 46296847

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2)C1CCCCC1
InChIInChI=1S/C25H28ClN3O3/c1-29(20-8-3-2-4-9-20)13-12-27-24(30)18-10-11-22-21(16-18)28-25(31)23(32-22)15-17-6-5-7-19(26)14-17/h5-7,10-11,14-16,20H,2-4,8-9,12-13H2,1H3,(H,27,30)(H,28,31)/b23-15-
InChIKeyKCPLDUFWNNVCPD-HAHDFKILSA-N
MW453.97 g/mol
LogP4.71
Rot. Bonds6

About (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296847) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296847
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2)C1CCCCC1
InChIInChI=1S/C25H28ClN3O3/c1-29(20-8-3-2-4-9-20)13-12-27-24(30)18-10-11-22-21(16-18)28-25(31)23(32-22)15-17-6-5-7-19(26)14-17/h5-7,10-11,14-16,20H,2-4,8-9,12-13H2,1H3,(H,27,30)(H,28,31)/b23-15-
InChIKeyKCPLDUFWNNVCPD-HAHDFKILSA-N
XLogP4.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296847) is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CN(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2)C1CCCCC1.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is KCPLDUFWNNVCPD-HAHDFKILSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-29(20-8-3-2-4-9-20)13-12-27-24(30)18-10-11-22-21(16-18)28-25(31)23(32-22)15-17-6-5-7-19(26)14-17/h5-7,10-11,14-16,20H,2-4,8-9,12-13H2,1H3,(H,27,30)(H,28,31)/b23-15-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).