1,3-dimethyl-1,4-diazepane-6-carboxamide

C8H17N3O — CID 91536446

IUPAC1,3-dimethyl-1,4-diazepane-6-carboxamide
SMILESCC1CN(C)CC(C(N)=O)CN1
InChIInChI=1S/C8H17N3O/c1-6-4-11(2)5-7(3-10-6)8(9)12/h6-7,10H,3-5H2,1-2H3,(H2,9,12)
InChIKeySQNCHNWWWLZLIY-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.99
Rot. Bonds1

About 1,3-dimethyl-1,4-diazepane-6-carboxamide

1,3-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 91536446) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,3-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID91536446
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1,3-dimethyl-1,4-diazepane-6-carboxamide
SMILESCC1CN(C)CC(C(N)=O)CN1
InChIInChI=1S/C8H17N3O/c1-6-4-11(2)5-7(3-10-6)8(9)12/h6-7,10H,3-5H2,1-2H3,(H2,9,12)
InChIKeySQNCHNWWWLZLIY-UHFFFAOYSA-N
XLogP-0.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1,3-dimethyl-1,4-diazepane-6-carboxamide (CID 91536446) is 1,3-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1,3-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1,3-dimethyl-1,4-diazepane-6-carboxamide is CC1CN(C)CC(C(N)=O)CN1.
What is the InChIKey of 1,3-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is SQNCHNWWWLZLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-6-4-11(2)5-7(3-10-6)8(9)12/h6-7,10H,3-5H2,1-2H3,(H2,9,12).
What are the key properties of 1,3-dimethyl-1,4-diazepane-6-carboxamide?
1,3-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 171.24 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 91536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).