5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

C19H20N4O3 — CID 11725554

IUPAC5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
SMILESCNC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3
InChIInChI=1S/C19H20N4O3/c1-11-9-23(19(24)21-2)22-18(12-3-5-13(20)6-4-12)15-8-17-16(7-14(11)15)25-10-26-17/h3-8,11H,9-10,20H2,1-2H3,(H,21,24)
InChIKeyWDXVXBAWJUECKW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.51
Rot. Bonds1

About 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide (PubChem CID 11725554) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
PubChem CID11725554
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
SMILESCNC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3
InChIInChI=1S/C19H20N4O3/c1-11-9-23(19(24)21-2)22-18(12-3-5-13(20)6-4-12)15-8-17-16(7-14(11)15)25-10-26-17/h3-8,11H,9-10,20H2,1-2H3,(H,21,24)
InChIKeyWDXVXBAWJUECKW-UHFFFAOYSA-N
XLogP2.51
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The IUPAC name of 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide (CID 11725554) is 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide.
What is the SMILES notation for 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The canonical SMILES for 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide is CNC(=O)N1CC(C)c2cc3c(cc2C(c2ccc(N)cc2)=N1)OCO3.
What is the InChIKey of 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
The InChIKey is WDXVXBAWJUECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11-9-23(19(24)21-2)22-18(12-3-5-13(20)6-4-12)15-8-17-16(7-14(11)15)25-10-26-17/h3-8,11H,9-10,20H2,1-2H3,(H,21,24).
What are the key properties of 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide?
5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide is sourced from PubChem (CID 11725554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).