N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide

C11H18N4O2 — CID 55169562

IUPACN-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
SMILESCC1NCCCN(CC(=O)NCCC#N)C1=O
InChIInChI=1S/C11H18N4O2/c1-9-11(17)15(7-3-6-13-9)8-10(16)14-5-2-4-12/h9,13H,2-3,5-8H2,1H3,(H,14,16)
InChIKeyWOFCRUQISYCDGH-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.77
Rot. Bonds4

About N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide

N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide (PubChem CID 55169562) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
PubChem CID55169562
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC NameN-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
SMILESCC1NCCCN(CC(=O)NCCC#N)C1=O
InChIInChI=1S/C11H18N4O2/c1-9-11(17)15(7-3-6-13-9)8-10(16)14-5-2-4-12/h9,13H,2-3,5-8H2,1H3,(H,14,16)
InChIKeyWOFCRUQISYCDGH-UHFFFAOYSA-N
XLogP-0.77
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
CID 63258995
3-methyl-1-(2-oxopropyl)-1,4-diazepan-2-one
CID 115102162
N-cyclohexyl-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
CID 63258592
N-(2-methoxyethyl)-2-(3-methyl-2-oxopiperazin-1-yl)acetamide
CID 63600201
2-(3-methyl-2-oxo-1,4-diazepan-1-yl)-N-(oxan-4-yl)acetamide
CID 63258784
N-cyclohexyl-2-(3-methyl-2-oxopiperazin-1-yl)acetamide
CID 63608173
N-(2-cyanoethyl)-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500477
1-ethyl-3-methyl-1,4-diazocan-2-one
CID 117016221
N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide
CID 66069237
1-(2-methoxyethyl)-3-methyl-1,4-diazepan-2-one
CID 63258997
N-(2-cyanoethyl)-2-(3-piperazin-1-ylazetidin-1-yl)acetamide
CID 66197136
N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
CID 66207467

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide (CID 55169562) is N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide is CC1NCCCN(CC(=O)NCCC#N)C1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide?
The InChIKey is WOFCRUQISYCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9-11(17)15(7-3-6-13-9)8-10(16)14-5-2-4-12/h9,13H,2-3,5-8H2,1H3,(H,14,16).
What are the key properties of N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide?
N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide has a molecular weight of 238.29 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 55169562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).