3-(1H-1,4-diazepin-2-yl)propanamide

C8H11N3O — CID 70003603

IUPAC3-(1H-1,4-diazepin-2-yl)propanamide
SMILESNC(=O)CCC1=CN=CC=CN1
InChIInChI=1S/C8H11N3O/c9-8(12)3-2-7-6-10-4-1-5-11-7/h1,4-6,11H,2-3H2,(H2,9,12)
InChIKeyRZTPDVLAGPGPOQ-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.28
Rot. Bonds3

About 3-(1H-1,4-diazepin-2-yl)propanamide

3-(1H-1,4-diazepin-2-yl)propanamide (PubChem CID 70003603) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-(1H-1,4-diazepin-2-yl)propanamide.

Molecular Properties

Compound Name3-(1H-1,4-diazepin-2-yl)propanamide
PubChem CID70003603
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-(1H-1,4-diazepin-2-yl)propanamide
SMILESNC(=O)CCC1=CN=CC=CN1
InChIInChI=1S/C8H11N3O/c9-8(12)3-2-7-6-10-4-1-5-11-7/h1,4-6,11H,2-3H2,(H2,9,12)
InChIKeyRZTPDVLAGPGPOQ-UHFFFAOYSA-N
XLogP0.28
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,4-diazepin-2-yl)propanamide?
The IUPAC name of 3-(1H-1,4-diazepin-2-yl)propanamide (CID 70003603) is 3-(1H-1,4-diazepin-2-yl)propanamide.
What is the SMILES notation for 3-(1H-1,4-diazepin-2-yl)propanamide?
The canonical SMILES for 3-(1H-1,4-diazepin-2-yl)propanamide is NC(=O)CCC1=CN=CC=CN1.
What is the InChIKey of 3-(1H-1,4-diazepin-2-yl)propanamide?
The InChIKey is RZTPDVLAGPGPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c9-8(12)3-2-7-6-10-4-1-5-11-7/h1,4-6,11H,2-3H2,(H2,9,12).
What are the key properties of 3-(1H-1,4-diazepin-2-yl)propanamide?
3-(1H-1,4-diazepin-2-yl)propanamide has a molecular weight of 165.20 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,4-diazepin-2-yl)propanamide is sourced from PubChem (CID 70003603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).