1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone

C18H19N3O2 — CID 91673355

IUPAC1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN=Cc2cc(N)ccc21
InChIInChI=1S/C18H19N3O2/c1-13-4-2-3-5-17(13)23-12-18(22)21-9-8-20-11-14-10-15(19)6-7-16(14)21/h2-7,10-11H,8-9,12,19H2,1H3
InChIKeyCYRQKYXYMWZBLF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.42
Rot. Bonds3

About 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone

1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone (PubChem CID 91673355) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone
PubChem CID91673355
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN=Cc2cc(N)ccc21
InChIInChI=1S/C18H19N3O2/c1-13-4-2-3-5-17(13)23-12-18(22)21-9-8-20-11-14-10-15(19)6-7-16(14)21/h2-7,10-11H,8-9,12,19H2,1H3
InChIKeyCYRQKYXYMWZBLF-UHFFFAOYSA-N
XLogP2.42
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone (CID 91673355) is 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN=Cc2cc(N)ccc21.
What is the InChIKey of 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone?
The InChIKey is CYRQKYXYMWZBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-4-2-3-5-17(13)23-12-18(22)21-9-8-20-11-14-10-15(19)6-7-16(14)21/h2-7,10-11H,8-9,12,19H2,1H3.
What are the key properties of 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone?
1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone has a molecular weight of 309.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 91673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).