N-(4-formyl-1,4-diazepan-1-yl)acetamide

C8H15N3O2 — CID 140566843

IUPACN-(4-formyl-1,4-diazepan-1-yl)acetamide
SMILESCC(=O)NN1CCCN(C=O)CC1
InChIInChI=1S/C8H15N3O2/c1-8(13)9-11-4-2-3-10(7-12)5-6-11/h7H,2-6H2,1H3,(H,9,13)
InChIKeyPGBVYKAAMWNPPQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.80
Rot. Bonds2

About N-(4-formyl-1,4-diazepan-1-yl)acetamide

N-(4-formyl-1,4-diazepan-1-yl)acetamide (PubChem CID 140566843) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is N-(4-formyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-formyl-1,4-diazepan-1-yl)acetamide
PubChem CID140566843
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC NameN-(4-formyl-1,4-diazepan-1-yl)acetamide
SMILESCC(=O)NN1CCCN(C=O)CC1
InChIInChI=1S/C8H15N3O2/c1-8(13)9-11-4-2-3-10(7-12)5-6-11/h7H,2-6H2,1H3,(H,9,13)
InChIKeyPGBVYKAAMWNPPQ-UHFFFAOYSA-N
XLogP-0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-formyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(4-formyl-1,4-diazepan-1-yl)acetamide (CID 140566843) is N-(4-formyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(4-formyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(4-formyl-1,4-diazepan-1-yl)acetamide is CC(=O)NN1CCCN(C=O)CC1.
What is the InChIKey of N-(4-formyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is PGBVYKAAMWNPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(13)9-11-4-2-3-10(7-12)5-6-11/h7H,2-6H2,1H3,(H,9,13).
What are the key properties of N-(4-formyl-1,4-diazepan-1-yl)acetamide?
N-(4-formyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 185.23 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 140566843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).