but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile

C22H24ClN3O5 — CID 69412297

IUPACbut-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile
SMILESCN(C)CCNCc1cccc(Oc2cc(Cl)ccc2C#N)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20ClN3O.C4H4O4/c1-22(2)9-8-21-13-14-4-3-5-17(10-14)23-18-11-16(19)7-6-15(18)12-20;5-3(6)1-2-4(7)8/h3-7,10-11,21H,8-9,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQCFPQOKZLIEAKR-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.37
Rot. Bonds9

About but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile

but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile (PubChem CID 69412297) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile
PubChem CID69412297
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Namebut-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile
SMILESCN(C)CCNCc1cccc(Oc2cc(Cl)ccc2C#N)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20ClN3O.C4H4O4/c1-22(2)9-8-21-13-14-4-3-5-17(10-14)23-18-11-16(19)7-6-15(18)12-20;5-3(6)1-2-4(7)8/h3-7,10-11,21H,8-9,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQCFPQOKZLIEAKR-UHFFFAOYSA-N
XLogP3.37
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid
CID 131725985
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
4-chloro-2-phenoxybenzonitrile
CID 63093062
3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44534291
(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
CID 114858813
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
4-acetyl-2-(3-chlorophenoxy)benzonitrile
CID 146268738
3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 44534297
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
N-benzyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80712025
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 145271670

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile?
The IUPAC name of but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile (CID 69412297) is but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile.
What is the SMILES notation for but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile?
The canonical SMILES for but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile is CN(C)CCNCc1cccc(Oc2cc(Cl)ccc2C#N)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile?
The InChIKey is QCFPQOKZLIEAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.C4H4O4/c1-22(2)9-8-21-13-14-4-3-5-17(10-14)23-18-11-16(19)7-6-15(18)12-20;5-3(6)1-2-4(7)8/h3-7,10-11,21H,8-9,13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile?
but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile has a molecular weight of 445.90 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 69412297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).