methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate

C18H20N4O2 — CID 168543173

IUPACmethyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H20N4O2/c1-13-5-7-22(8-6-13)17-4-3-15(18(23)24-2)9-16(17)21-12-14(10-19)11-20/h3-4,9,12-13,21H,5-8H2,1-2H3
InChIKeyPITIEHGCWAOCBG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate

methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate (PubChem CID 168543173) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
PubChem CID168543173
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H20N4O2/c1-13-5-7-22(8-6-13)17-4-3-15(18(23)24-2)9-16(17)21-12-14(10-19)11-20/h3-4,9,12-13,21H,5-8H2,1-2H3
InChIKeyPITIEHGCWAOCBG-UHFFFAOYSA-N
XLogP3.05
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 168543868
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 5303629
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168542090
acetonitrile;4-fluoro-3-methoxybenzoic acid;3-methoxy-4-(4-methylpiperidin-1-yl)benzoic acid;methyl 4-fluoro-3-methoxybenzoate;methyl 3-methoxy-4-(4-methylpiperidin-1-yl)benzoate;4-methyl-2,3,4,5-tetrahydropyridin-1-ium
CID 160508643
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
2-cyano-N-[5-fluoro-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168523364
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate (CID 168543173) is methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C)CC2)c(NC=C(C#N)C#N)c1.
What is the InChIKey of methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is PITIEHGCWAOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-13-5-7-22(8-6-13)17-4-3-15(18(23)24-2)9-16(17)21-12-14(10-19)11-20/h3-4,9,12-13,21H,5-8H2,1-2H3.
What are the key properties of methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate?
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 324.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 168543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).