methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

C22H25N3O5 — CID 56526040

IUPACmethyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(CCC(=O)Nc1ccccc1C#N)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H25N3O5/c1-28-18-10-16(11-19(12-18)29-2)14-25(15-22(27)30-3)9-8-21(26)24-20-7-5-4-6-17(20)13-23/h4-7,10-12H,8-9,14-15H2,1-3H3,(H,24,26)
InChIKeyMYCNBNPVEPERDT-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.58
Rot. Bonds10

About methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (PubChem CID 56526040) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
PubChem CID56526040
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(CCC(=O)Nc1ccccc1C#N)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H25N3O5/c1-28-18-10-16(11-19(12-18)29-2)14-25(15-22(27)30-3)9-8-21(26)24-20-7-5-4-6-17(20)13-23/h4-7,10-12H,8-9,14-15H2,1-3H3,(H,24,26)
InChIKeyMYCNBNPVEPERDT-UHFFFAOYSA-N
XLogP2.58
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate with MolForge

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Related Compounds

2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012302
N-(2-cyanophenyl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 2656670
methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548926
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144770
3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 55482813
3-[benzyl(ethyl)amino]-N-(3,5-dimethoxyphenyl)propanamide
CID 1340180
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-(2-cyanophenyl)-3-(N-ethylanilino)propanamide
CID 43824183
N-(2-cyanophenyl)-4-[3-methoxypropyl(methyl)amino]butanamide
CID 62985534
N-(2-cyanophenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323836
3-[acetyl(3-phenylpropyl)amino]-N-(2-cyanophenyl)propanamide
CID 113122330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (CID 56526040) is methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is COC(=O)CN(CCC(=O)Nc1ccccc1C#N)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The InChIKey is MYCNBNPVEPERDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-18-10-16(11-19(12-18)29-2)14-25(15-22(27)30-3)9-8-21(26)24-20-7-5-4-6-17(20)13-23/h4-7,10-12H,8-9,14-15H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate has a molecular weight of 411.46 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 56526040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).