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

C12H17N3O — CID 64852380

IUPAC3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
SMILESNC(=O)CCN1CCCNc2ccccc21
InChIInChI=1S/C12H17N3O/c13-12(16)6-9-15-8-3-7-14-10-4-1-2-5-11(10)15/h1-2,4-5,14H,3,6-9H2,(H2,13,16)
InChIKeyFGGZEPFQWCEMBH-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.18
Rot. Bonds3

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

3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide (PubChem CID 64852380) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
PubChem CID64852380
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
SMILESNC(=O)CCN1CCCNc2ccccc21
InChIInChI=1S/C12H17N3O/c13-12(16)6-9-15-8-3-7-14-10-4-1-2-5-11(10)15/h1-2,4-5,14H,3,6-9H2,(H2,13,16)
InChIKeyFGGZEPFQWCEMBH-UHFFFAOYSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The IUPAC name of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide (CID 64852380) is 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide.
What is the SMILES notation for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The canonical SMILES for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide is NC(=O)CCN1CCCNc2ccccc21.
What is the InChIKey of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
The InChIKey is FGGZEPFQWCEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-12(16)6-9-15-8-3-7-14-10-4-1-2-5-11(10)15/h1-2,4-5,14H,3,6-9H2,(H2,13,16).
What are the key properties of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide?
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide has a molecular weight of 219.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide is sourced from PubChem (CID 64852380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).