2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide

C22H24ClN3O3 — CID 86959987

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide
SMILESCOc1ccc(Cl)cc1C1(CNC(C(N)=O)c2ccc(C#N)cc2)CCOCC1
InChIInChI=1S/C22H24ClN3O3/c1-28-19-7-6-17(23)12-18(19)22(8-10-29-11-9-22)14-26-20(21(25)27)16-4-2-15(13-24)3-5-16/h2-7,12,20,26H,8-11,14H2,1H3,(H2,25,27)
InChIKeyFSCZIFUDFUSRFO-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.08
Rot. Bonds7

About 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide (PubChem CID 86959987) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide
PubChem CID86959987
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide
SMILESCOc1ccc(Cl)cc1C1(CNC(C(N)=O)c2ccc(C#N)cc2)CCOCC1
InChIInChI=1S/C22H24ClN3O3/c1-28-19-7-6-17(23)12-18(19)22(8-10-29-11-9-22)14-26-20(21(25)27)16-4-2-15(13-24)3-5-16/h2-7,12,20,26H,8-11,14H2,1H3,(H2,25,27)
InChIKeyFSCZIFUDFUSRFO-UHFFFAOYSA-N
XLogP3.08
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
CID 133274696
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
CID 56586785
2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789809
cis-(1S,2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687337
trans-(1R,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687322
cis-(1S,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687340
N-[[1-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl]propan-2-amine
CID 62594787
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 86845463
N-[[1-(5-chloro-2-methoxyphenyl)cyclobutyl]methyl]propan-2-amine
CID 62594788
(3R)-3-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]oxolan-2-one
CID 95624551
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide (CID 86959987) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide is COc1ccc(Cl)cc1C1(CNC(C(N)=O)c2ccc(C#N)cc2)CCOCC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide?
The InChIKey is FSCZIFUDFUSRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-28-19-7-6-17(23)12-18(19)22(8-10-29-11-9-22)14-26-20(21(25)27)16-4-2-15(13-24)3-5-16/h2-7,12,20,26H,8-11,14H2,1H3,(H2,25,27).
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide has a molecular weight of 413.91 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide is sourced from PubChem (CID 86959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).