1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one

C16H20N2O — CID 144959880

IUPAC1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one
SMILESCCC(=O)C1=CN=C(Cc2ccccc2)N(C)CC1
InChIInChI=1S/C16H20N2O/c1-3-15(19)14-9-10-18(2)16(17-12-14)11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyXORCOTHYYVGUOW-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one

1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one (PubChem CID 144959880) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one
PubChem CID144959880
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one
SMILESCCC(=O)C1=CN=C(Cc2ccccc2)N(C)CC1
InChIInChI=1S/C16H20N2O/c1-3-15(19)14-9-10-18(2)16(17-12-14)11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyXORCOTHYYVGUOW-UHFFFAOYSA-N
XLogP2.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one?
The IUPAC name of 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one (CID 144959880) is 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one.
What is the SMILES notation for 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one?
The canonical SMILES for 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one is CCC(=O)C1=CN=C(Cc2ccccc2)N(C)CC1.
What is the InChIKey of 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one?
The InChIKey is XORCOTHYYVGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-15(19)14-9-10-18(2)16(17-12-14)11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one?
1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one has a molecular weight of 256.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one is sourced from PubChem (CID 144959880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).