2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide

C12H17N3O — CID 63101431

IUPAC2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
SMILESCC(C(N)=O)N1CCNCc2ccccc21
InChIInChI=1S/C12H17N3O/c1-9(12(13)16)15-7-6-14-8-10-4-2-3-5-11(10)15/h2-5,9,14H,6-8H2,1H3,(H2,13,16)
InChIKeyYZMGBCLTNZPDMN-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.47
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide (PubChem CID 63101431) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
PubChem CID63101431
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
SMILESCC(C(N)=O)N1CCNCc2ccccc21
InChIInChI=1S/C12H17N3O/c1-9(12(13)16)15-7-6-14-8-10-4-2-3-5-11(10)15/h2-5,9,14H,6-8H2,1H3,(H2,13,16)
InChIKeyYZMGBCLTNZPDMN-UHFFFAOYSA-N
XLogP0.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide (CID 63101431) is 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide is CC(C(N)=O)N1CCNCc2ccccc21.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide?
The InChIKey is YZMGBCLTNZPDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(12(13)16)15-7-6-14-8-10-4-2-3-5-11(10)15/h2-5,9,14H,6-8H2,1H3,(H2,13,16).
What are the key properties of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide?
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide has a molecular weight of 219.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide is sourced from PubChem (CID 63101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).