2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride

C14H23Cl2N3O — CID 119876914

IUPAC2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)C(C)(C)N)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C14H21N3O.2ClH/c1-14(2,15)13(18)17-9-8-16(3)12-7-5-4-6-11(12)10-17;;/h4-7H,8-10,15H2,1-3H3;2*1H
InChIKeyYNTFZVXTHACLEJ-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.05
Rot. Bonds1

About 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride

2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride (PubChem CID 119876914) has the molecular formula C14H23Cl2N3O and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
PubChem CID119876914
Molecular FormulaC14H23Cl2N3O
Molecular Weight320.26 g/mol
Exact Mass319.12
IUPAC Name2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)C(C)(C)N)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C14H21N3O.2ClH/c1-14(2,15)13(18)17-9-8-16(3)12-7-5-4-6-11(12)10-17;;/h4-7H,8-10,15H2,1-3H3;2*1H
InChIKeyYNTFZVXTHACLEJ-UHFFFAOYSA-N
XLogP2.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride (CID 119876914) is 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride is CN1CCN(C(=O)C(C)(C)N)Cc2ccccc21.Cl.Cl.
What is the InChIKey of 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride?
The InChIKey is YNTFZVXTHACLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.2ClH/c1-14(2,15)13(18)17-9-8-16(3)12-7-5-4-6-11(12)10-17;;/h4-7H,8-10,15H2,1-3H3;2*1H.
What are the key properties of 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride?
2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride has a molecular weight of 320.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119876914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).