7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C23H25Cl2N3O4 — CID 155391446

IUPAC7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)C2CNc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C23H25Cl2N3O4/c24-14-1-8-18(9-2-14)31-13-22(29)27-16-4-6-17(7-5-16)28-23(30)21-12-26-19-10-3-15(25)11-20(19)32-21/h1-3,8-11,16-17,21,26H,4-7,12-13H2,(H,27,29)(H,28,30)
InChIKeyKLTVUGCTCIIMGI-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.79
Rot. Bonds6

About 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 155391446) has the molecular formula C23H25Cl2N3O4 and a molecular weight of 478.38 g/mol. Its IUPAC name is 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID155391446
Molecular FormulaC23H25Cl2N3O4
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)C2CNc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C23H25Cl2N3O4/c24-14-1-8-18(9-2-14)31-13-22(29)27-16-4-6-17(7-5-16)28-23(30)21-12-26-19-10-3-15(25)11-20(19)32-21/h1-3,8-11,16-17,21,26H,4-7,12-13H2,(H,27,29)(H,28,30)
InChIKeyKLTVUGCTCIIMGI-UHFFFAOYSA-N
XLogP3.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
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
2-[[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 9053234
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 139517667
2-(4-chlorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 90888344
6-chloro-N-[4-[3-(4-chlorophenoxy)-2-oxopropyl]cyclohexyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 160749143
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 155391446) is 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)C2CNc3ccc(Cl)cc3O2)CC1.
What is the InChIKey of 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KLTVUGCTCIIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4/c24-14-1-8-18(9-2-14)31-13-22(29)27-16-4-6-17(7-5-16)28-23(30)21-12-26-19-10-3-15(25)11-20(19)32-21/h1-3,8-11,16-17,21,26H,4-7,12-13H2,(H,27,29)(H,28,30).
What are the key properties of 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155391446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).