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

C23H27ClN2O5 — CID 157353011

IUPAC3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27ClN2O5/c1-5-30-22(16-6-7-18-20(12-16)31-9-8-26(18)2)19(27)14-25-13-15-10-17(24)23(29-4)21(11-15)28-3/h6-7,10-13,22H,5,8-9,14H2,1-4H3/b25-13+
InChIKeyBHTHLQHLONPIDH-DHRITJCHSA-N
MW446.93 g/mol
LogP3.95
Rot. Bonds9

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

3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one (PubChem CID 157353011) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
PubChem CID157353011
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27ClN2O5/c1-5-30-22(16-6-7-18-20(12-16)31-9-8-26(18)2)19(27)14-25-13-15-10-17(24)23(29-4)21(11-15)28-3/h6-7,10-13,22H,5,8-9,14H2,1-4H3/b25-13+
InChIKeyBHTHLQHLONPIDH-DHRITJCHSA-N
XLogP3.95
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
CID 148982106
3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
CID 159848895
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
CID 147832578
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The IUPAC name of 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) is 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one.
What is the SMILES notation for 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The canonical SMILES for 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one is CCOC(C(=O)C/N=C/c1cc(Cl)c(OC)c(OC)c1)c1ccc2c(c1)OCCN2C.
What is the InChIKey of 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The InChIKey is BHTHLQHLONPIDH-DHRITJCHSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-5-30-22(16-6-7-18-20(12-16)31-9-8-26(18)2)19(27)14-25-13-15-10-17(24)23(29-4)21(11-15)28-3/h6-7,10-13,22H,5,8-9,14H2,1-4H3/b25-13+.
What are the key properties of 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one has a molecular weight of 446.93 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one is sourced from PubChem (CID 157353011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).