N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide

C22H26ClN3O5 — CID 72537591

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCCOC(C(=O)NN=Cc1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H26ClN3O5/c1-5-30-20(15-6-7-17-18(12-15)31-9-8-26(17)2)22(27)25-24-13-14-10-16(23)21(29-4)19(11-14)28-3/h6-7,10-13,20H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyACLGOCXACHRSBL-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.41
Rot. Bonds8

About N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide

N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (PubChem CID 72537591) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
PubChem CID72537591
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCCOC(C(=O)NN=Cc1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H26ClN3O5/c1-5-30-20(15-6-7-17-18(12-15)31-9-8-26(17)2)22(27)25-24-13-14-10-16(23)21(29-4)19(11-14)28-3/h6-7,10-13,20H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyACLGOCXACHRSBL-UHFFFAOYSA-N
XLogP3.41
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 157353011
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(E)-(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 59185858
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 72537518
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (CID 72537591) is N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is CCOC(C(=O)NN=Cc1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is ACLGOCXACHRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-5-30-20(15-6-7-17-18(12-15)31-9-8-26(17)2)22(27)25-24-13-14-10-16(23)21(29-4)19(11-14)28-3/h6-7,10-13,20H,5,8-9H2,1-4H3,(H,25,27).
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 447.92 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 72537591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).