benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide

C25H28N4O4 — CID 69163416

IUPACbenzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide
SMILESCOc1cc(Nc2cccc(C(N)=O)c2NCCO)cc(C)c1OC.N#Cc1ccccc1
InChIInChI=1S/C18H23N3O4.C7H5N/c1-11-9-12(10-15(24-2)17(11)25-3)21-14-6-4-5-13(18(19)23)16(14)20-7-8-22;8-6-7-4-2-1-3-5-7/h4-6,9-10,20-22H,7-8H2,1-3H3,(H2,19,23);1-5H
InChIKeyFNUSBTIUCINFQC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.82
Rot. Bonds8

About benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide

benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide (PubChem CID 69163416) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide.

Molecular Properties

Compound Namebenzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide
PubChem CID69163416
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide
SMILESCOc1cc(Nc2cccc(C(N)=O)c2NCCO)cc(C)c1OC.N#Cc1ccccc1
InChIInChI=1S/C18H23N3O4.C7H5N/c1-11-9-12(10-15(24-2)17(11)25-3)21-14-6-4-5-13(18(19)23)16(14)20-7-8-22;8-6-7-4-2-1-3-5-7/h4-6,9-10,20-22H,7-8H2,1-3H3,(H2,19,23);1-5H
InChIKeyFNUSBTIUCINFQC-UHFFFAOYSA-N
XLogP3.82
TPSA129.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide?
The IUPAC name of benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide (CID 69163416) is benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide.
What is the SMILES notation for benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide?
The canonical SMILES for benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide is COc1cc(Nc2cccc(C(N)=O)c2NCCO)cc(C)c1OC.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide?
The InChIKey is FNUSBTIUCINFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C7H5N/c1-11-9-12(10-15(24-2)17(11)25-3)21-14-6-4-5-13(18(19)23)16(14)20-7-8-22;8-6-7-4-2-1-3-5-7/h4-6,9-10,20-22H,7-8H2,1-3H3,(H2,19,23);1-5H.
What are the key properties of benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide?
benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide has a molecular weight of 448.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;3-(3,4-dimethoxy-5-methylanilino)-2-(2-hydroxyethylamino)benzamide is sourced from PubChem (CID 69163416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).