[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol

C19H25N2O6P — CID 42948661

IUPAC[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol
SMILESCC(C)O.Cc1cccc(C(Nc2ccc3c(c2)NC(=O)CO3)P(=O)(O)O)c1
InChIInChI=1S/C16H17N2O5P.C3H8O/c1-10-3-2-4-11(7-10)16(24(20,21)22)17-12-5-6-14-13(8-12)18-15(19)9-23-14;1-3(2)4/h2-8,16-17H,9H2,1H3,(H,18,19)(H2,20,21,22);3-4H,1-2H3
InChIKeyYIGKYTCWTQJRPO-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.00
Rot. Bonds4

About [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol

[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol (PubChem CID 42948661) has the molecular formula C19H25N2O6P and a molecular weight of 408.39 g/mol. Its IUPAC name is [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol.

Molecular Properties

Compound Name[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol
PubChem CID42948661
Molecular FormulaC19H25N2O6P
Molecular Weight408.39 g/mol
Exact Mass408.15
IUPAC Name[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol
SMILESCC(C)O.Cc1cccc(C(Nc2ccc3c(c2)NC(=O)CO3)P(=O)(O)O)c1
InChIInChI=1S/C16H17N2O5P.C3H8O/c1-10-3-2-4-11(7-10)16(24(20,21)22)17-12-5-6-14-13(8-12)18-15(19)9-23-14;1-3(2)4/h2-8,16-17H,9H2,1H3,(H,18,19)(H2,20,21,22);3-4H,1-2H3
InChIKeyYIGKYTCWTQJRPO-UHFFFAOYSA-N
XLogP3.00
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754

Frequently Asked Questions

What is the IUPAC name of [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol?
The IUPAC name of [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol (CID 42948661) is [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol.
What is the SMILES notation for [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol?
The canonical SMILES for [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol is CC(C)O.Cc1cccc(C(Nc2ccc3c(c2)NC(=O)CO3)P(=O)(O)O)c1.
What is the InChIKey of [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol?
The InChIKey is YIGKYTCWTQJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O5P.C3H8O/c1-10-3-2-4-11(7-10)16(24(20,21)22)17-12-5-6-14-13(8-12)18-15(19)9-23-14;1-3(2)4/h2-8,16-17H,9H2,1H3,(H,18,19)(H2,20,21,22);3-4H,1-2H3.
What are the key properties of [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol?
[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol has a molecular weight of 408.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol is sourced from PubChem (CID 42948661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).