1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride

C19H20ClN3O3 — CID 3072690

IUPAC1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride
SMILESCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3.Cl
InChIInChI=1S/C19H19N3O3.ClH/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13;/h3-6,8-9,11H,7,10,20H2,1-2H3;1H
InChIKeyRHXFMHJLPQNIAP-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.96
Rot. Bonds1

About 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride

1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride (PubChem CID 3072690) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride
PubChem CID3072690
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride
SMILESCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3.Cl
InChIInChI=1S/C19H19N3O3.ClH/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13;/h3-6,8-9,11H,7,10,20H2,1-2H3;1H
InChIKeyRHXFMHJLPQNIAP-UHFFFAOYSA-N
XLogP2.96
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride (CID 3072690) is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride is CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3.Cl.
What is the InChIKey of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride?
The InChIKey is RHXFMHJLPQNIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.ClH/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13;/h3-6,8-9,11H,7,10,20H2,1-2H3;1H.
What are the key properties of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride?
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;hydrochloride is sourced from PubChem (CID 3072690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).