3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide

C20H22Cl2N2O3 — CID 24551459

IUPAC3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
SMILESCCN1CC(CN(C)C(=O)c2cc(Cl)c(OC)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C20H22Cl2N2O3/c1-4-24-12-14(27-18-8-6-5-7-17(18)24)11-23(2)20(25)13-9-15(21)19(26-3)16(22)10-13/h5-10,14H,4,11-12H2,1-3H3
InChIKeyWYUDPUPRYZCZBC-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.36
Rot. Bonds5

About 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide

3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide (PubChem CID 24551459) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
PubChem CID24551459
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
SMILESCCN1CC(CN(C)C(=O)c2cc(Cl)c(OC)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C20H22Cl2N2O3/c1-4-24-12-14(27-18-8-6-5-7-17(18)24)11-23(2)20(25)13-9-15(21)19(26-3)16(22)10-13/h5-10,14H,4,11-12H2,1-3H3
InChIKeyWYUDPUPRYZCZBC-UHFFFAOYSA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide (CID 24551459) is 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide is CCN1CC(CN(C)C(=O)c2cc(Cl)c(OC)c(Cl)c2)Oc2ccccc21.
What is the InChIKey of 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide?
The InChIKey is WYUDPUPRYZCZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-4-24-12-14(27-18-8-6-5-7-17(18)24)11-23(2)20(25)13-9-15(21)19(26-3)16(22)10-13/h5-10,14H,4,11-12H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide?
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide has a molecular weight of 409.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 24551459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).