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

C8H11N3O — CID 70003602

IUPAC2-(1H-1,4-diazepin-2-yl)propanamide
SMILESCC(C(N)=O)C1=CN=CC=CN1
InChIInChI=1S/C8H11N3O/c1-6(8(9)12)7-5-10-3-2-4-11-7/h2-6,11H,1H3,(H2,9,12)
InChIKeyPFKAFAMKKJMUPM-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.14
Rot. Bonds2

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

2-(1H-1,4-diazepin-2-yl)propanamide (PubChem CID 70003602) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-(1H-1,4-diazepin-2-yl)propanamide.

Molecular Properties

Compound Name2-(1H-1,4-diazepin-2-yl)propanamide
PubChem CID70003602
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-(1H-1,4-diazepin-2-yl)propanamide
SMILESCC(C(N)=O)C1=CN=CC=CN1
InChIInChI=1S/C8H11N3O/c1-6(8(9)12)7-5-10-3-2-4-11-7/h2-6,11H,1H3,(H2,9,12)
InChIKeyPFKAFAMKKJMUPM-UHFFFAOYSA-N
XLogP0.14
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,4-diazepin-2-yl)propanamide?
The IUPAC name of 2-(1H-1,4-diazepin-2-yl)propanamide (CID 70003602) is 2-(1H-1,4-diazepin-2-yl)propanamide.
What is the SMILES notation for 2-(1H-1,4-diazepin-2-yl)propanamide?
The canonical SMILES for 2-(1H-1,4-diazepin-2-yl)propanamide is CC(C(N)=O)C1=CN=CC=CN1.
What is the InChIKey of 2-(1H-1,4-diazepin-2-yl)propanamide?
The InChIKey is PFKAFAMKKJMUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(8(9)12)7-5-10-3-2-4-11-7/h2-6,11H,1H3,(H2,9,12).
What are the key properties of 2-(1H-1,4-diazepin-2-yl)propanamide?
2-(1H-1,4-diazepin-2-yl)propanamide has a molecular weight of 165.20 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,4-diazepin-2-yl)propanamide is sourced from PubChem (CID 70003602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).