methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate

C19H19N3O3 — CID 54100300

IUPACmethyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate
SMILESCOC(=O)CN(C)N(C(C)=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19N3O3/c1-14(23)22(21(2)13-19(24)25-3)18-10-8-17(9-11-18)16-6-4-15(12-20)5-7-16/h4-11H,13H2,1-3H3
InChIKeyNABPHKZIEQYVIJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate

methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate (PubChem CID 54100300) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate
PubChem CID54100300
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate
SMILESCOC(=O)CN(C)N(C(C)=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19N3O3/c1-14(23)22(21(2)13-19(24)25-3)18-10-8-17(9-11-18)16-6-4-15(12-20)5-7-16/h4-11H,13H2,1-3H3
InChIKeyNABPHKZIEQYVIJ-UHFFFAOYSA-N
XLogP2.60
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
N-butan-2-yl-2-(4-cyano-N-methylanilino)propanamide
CID 55140413
4-[4-(methoxymethylselanyl)phenyl]benzonitrile
CID 102039253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate?
The IUPAC name of methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate (CID 54100300) is methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate?
The canonical SMILES for methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate is COC(=O)CN(C)N(C(C)=O)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate?
The InChIKey is NABPHKZIEQYVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-14(23)22(21(2)13-19(24)25-3)18-10-8-17(9-11-18)16-6-4-15(12-20)5-7-16/h4-11H,13H2,1-3H3.
What are the key properties of methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate?
methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate has a molecular weight of 337.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[N-acetyl-4-(4-cyanophenyl)anilino]-methylamino]acetate is sourced from PubChem (CID 54100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).