N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide

C20H37N3O2 — CID 70550100

IUPACN-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN1CCN=C(C)CC1=O
InChIInChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-19(24)22-14-16-23-15-13-21-18(2)17-20(23)25/h3-17H2,1-2H3,(H,22,24)
InChIKeyPORGQFKPWCSERF-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.72
Rot. Bonds13

About N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide

N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide (PubChem CID 70550100) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide
PubChem CID70550100
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC NameN-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN1CCN=C(C)CC1=O
InChIInChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-19(24)22-14-16-23-15-13-21-18(2)17-20(23)25/h3-17H2,1-2H3,(H,22,24)
InChIKeyPORGQFKPWCSERF-UHFFFAOYSA-N
XLogP3.72
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide?
The IUPAC name of N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide (CID 70550100) is N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide.
What is the SMILES notation for N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide?
The canonical SMILES for N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide is CCCCCCCCCCCC(=O)NCCN1CCN=C(C)CC1=O.
What is the InChIKey of N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide?
The InChIKey is PORGQFKPWCSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-19(24)22-14-16-23-15-13-21-18(2)17-20(23)25/h3-17H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide?
N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide has a molecular weight of 351.54 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]dodecanamide is sourced from PubChem (CID 70550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).