6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H28Cl2N2O4 — CID 160749143

IUPAC6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1CC(C(=O)NC2CCC(CC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H28Cl2N2O4/c1-29-14-24(33-23-11-6-18(27)13-22(23)29)25(31)28-19-7-2-16(3-8-19)12-20(30)15-32-21-9-4-17(26)5-10-21/h4-6,9-11,13,16,19,24H,2-3,7-8,12,14-15H2,1H3,(H,28,31)
InChIKeyRWOUUKQDAIXAFY-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.90
Rot. Bonds7

About 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 160749143) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID160749143
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1CC(C(=O)NC2CCC(CC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H28Cl2N2O4/c1-29-14-24(33-23-11-6-18(27)13-22(23)29)25(31)28-19-7-2-16(3-8-19)12-20(30)15-32-21-9-4-17(26)5-10-21/h4-6,9-11,13,16,19,24H,2-3,7-8,12,14-15H2,1H3,(H,28,31)
InChIKeyRWOUUKQDAIXAFY-UHFFFAOYSA-N
XLogP4.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[4-[3-(3,5-difluorophenoxy)-2-oxopropyl]cyclohexyl]acetamide
CID 149043391
(2R)-6-chloro-N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131484
1-(4-chlorophenoxy)-3-cyclopentylpropan-2-one
CID 105092134
7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 155391446
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
N-(4-aminocyclohexyl)-2-(4-chlorophenoxy)acetamide;6-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;bis(6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid);ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 6-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159016787
N-[4-[2-oxo-3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]cyclohexyl]-2-[4-(2-trimethylsilylethynyl)phenoxy]acetamide
CID 153167840
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
tert-butyl 2-[(2R)-6-chloro-2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 155260194

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 160749143) is 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN1CC(C(=O)NC2CCC(CC(=O)COc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RWOUUKQDAIXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c1-29-14-24(33-23-11-6-18(27)13-22(23)29)25(31)28-19-7-2-16(3-8-19)12-20(30)15-32-21-9-4-17(26)5-10-21/h4-6,9-11,13,16,19,24H,2-3,7-8,12,14-15H2,1H3,(H,28,31).
What are the key properties of 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 160749143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).