(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

C16H20N4O3 — CID 124623151

IUPAC(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1C(=O)NCCCN1C(=O)NCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O3/c1-12-15(21)18-7-2-9-20(12)16(22)19-8-10-23-14-5-3-13(11-17)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyMYTBAWIQHNZONX-LBPRGKRZSA-N
MW316.36 g/mol
LogP0.86
Rot. Bonds4

About (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 124623151) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID124623151
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1C(=O)NCCCN1C(=O)NCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O3/c1-12-15(21)18-7-2-9-20(12)16(22)19-8-10-23-14-5-3-13(11-17)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyMYTBAWIQHNZONX-LBPRGKRZSA-N
XLogP0.86
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (CID 124623151) is (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is C[C@H]1C(=O)NCCCN1C(=O)NCCOc1ccc(C#N)cc1.
What is the InChIKey of (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is MYTBAWIQHNZONX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-15(21)18-7-2-9-20(12)16(22)19-8-10-23-14-5-3-13(11-17)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124623151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).