3-(diazepan-5-yl)-2-methylprop-2-enamide

C9H17N3O — CID 68640483

IUPAC3-(diazepan-5-yl)-2-methylprop-2-enamide
SMILESCC(=CC1CCNNCC1)C(N)=O
InChIInChI=1S/C9H17N3O/c1-7(9(10)13)6-8-2-4-11-12-5-3-8/h6,8,11-12H,2-5H2,1H3,(H2,10,13)
InChIKeyFYXMSRHNUXKQBA-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.08
Rot. Bonds2

About 3-(diazepan-5-yl)-2-methylprop-2-enamide

3-(diazepan-5-yl)-2-methylprop-2-enamide (PubChem CID 68640483) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(diazepan-5-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-(diazepan-5-yl)-2-methylprop-2-enamide
PubChem CID68640483
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-(diazepan-5-yl)-2-methylprop-2-enamide
SMILESCC(=CC1CCNNCC1)C(N)=O
InChIInChI=1S/C9H17N3O/c1-7(9(10)13)6-8-2-4-11-12-5-3-8/h6,8,11-12H,2-5H2,1H3,(H2,10,13)
InChIKeyFYXMSRHNUXKQBA-UHFFFAOYSA-N
XLogP-0.08
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diazepan-5-yl)-2-methylprop-2-enamide?
The IUPAC name of 3-(diazepan-5-yl)-2-methylprop-2-enamide (CID 68640483) is 3-(diazepan-5-yl)-2-methylprop-2-enamide.
What is the SMILES notation for 3-(diazepan-5-yl)-2-methylprop-2-enamide?
The canonical SMILES for 3-(diazepan-5-yl)-2-methylprop-2-enamide is CC(=CC1CCNNCC1)C(N)=O.
What is the InChIKey of 3-(diazepan-5-yl)-2-methylprop-2-enamide?
The InChIKey is FYXMSRHNUXKQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(9(10)13)6-8-2-4-11-12-5-3-8/h6,8,11-12H,2-5H2,1H3,(H2,10,13).
What are the key properties of 3-(diazepan-5-yl)-2-methylprop-2-enamide?
3-(diazepan-5-yl)-2-methylprop-2-enamide has a molecular weight of 183.25 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diazepan-5-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 68640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).