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

C20H22N4O3 — CID 19040690

IUPAC1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3
InChIInChI=1S/C20H22N4O3/c1-12-7-14-9-18-15(11-26-27-18)8-17(14)20(13-3-5-16(21)6-4-13)23-24(12)19(25)10-22-2/h3-6,8-9,12,22H,7,10-11,21H2,1-2H3
InChIKeyGNFMPABDQNZNJQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.84
Rot. Bonds3

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

1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone (PubChem CID 19040690) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone
PubChem CID19040690
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3
InChIInChI=1S/C20H22N4O3/c1-12-7-14-9-18-15(11-26-27-18)8-17(14)20(13-3-5-16(21)6-4-13)23-24(12)19(25)10-22-2/h3-6,8-9,12,22H,7,10-11,21H2,1-2H3
InChIKeyGNFMPABDQNZNJQ-UHFFFAOYSA-N
XLogP1.84
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone (CID 19040690) is 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone is CNCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OOC3.
What is the InChIKey of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone?
The InChIKey is GNFMPABDQNZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-7-14-9-18-15(11-26-27-18)8-17(14)20(13-3-5-16(21)6-4-13)23-24(12)19(25)10-22-2/h3-6,8-9,12,22H,7,10-11,21H2,1-2H3.
What are the key properties of 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone?
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone has a molecular weight of 366.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 19040690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).