N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide

C21H23ClN2O4 — CID 56564384

IUPACN-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C21H23ClN2O4/c1-23(11-13-27-17-6-4-5-16(22)15-17)20(25)9-10-21(26)24-12-14-28-19-8-3-2-7-18(19)24/h2-8,15H,9-14H2,1H3
InChIKeyHBYZVOJWXOHJRE-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide

N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide (PubChem CID 56564384) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide
PubChem CID56564384
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C21H23ClN2O4/c1-23(11-13-27-17-6-4-5-16(22)15-17)20(25)9-10-21(26)24-12-14-28-19-8-3-2-7-18(19)24/h2-8,15H,9-14H2,1H3
InChIKeyHBYZVOJWXOHJRE-UHFFFAOYSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide (CID 56564384) is N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide is CN(CCOc1cccc(Cl)c1)C(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide?
The InChIKey is HBYZVOJWXOHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-23(11-13-27-17-6-4-5-16(22)15-17)20(25)9-10-21(26)24-12-14-28-19-8-3-2-7-18(19)24/h2-8,15H,9-14H2,1H3.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide?
N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide has a molecular weight of 402.88 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 56564384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).