(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C27H26ClN3O3 — CID 46296832

IUPAC(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2)Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-31(18-19-7-3-2-4-8-19)14-6-13-29-26(32)21-11-12-24-23(17-21)30-27(33)25(34-24)16-20-9-5-10-22(28)15-20/h2-5,7-12,15-17H,6,13-14,18H2,1H3,(H,29,32)(H,30,33)/b25-16+
InChIKeyQFZBFQUEHNLKAS-PCLIKHOPSA-N
MW475.98 g/mol
LogP4.96
Rot. Bonds8

About (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296832) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296832
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2)Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-31(18-19-7-3-2-4-8-19)14-6-13-29-26(32)21-11-12-24-23(17-21)30-27(33)25(34-24)16-20-9-5-10-22(28)15-20/h2-5,7-12,15-17H,6,13-14,18H2,1H3,(H,29,32)(H,30,33)/b25-16+
InChIKeyQFZBFQUEHNLKAS-PCLIKHOPSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296832) is (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CN(CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2)Cc1ccccc1.
What is the InChIKey of (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is QFZBFQUEHNLKAS-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-31(18-19-7-3-2-4-8-19)14-6-13-29-26(32)21-11-12-24-23(17-21)30-27(33)25(34-24)16-20-9-5-10-22(28)15-20/h2-5,7-12,15-17H,6,13-14,18H2,1H3,(H,29,32)(H,30,33)/b25-16+.
What are the key properties of (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).