4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one

C20H39N3O — CID 13187236

IUPAC4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCNCCN1CCN=C(C)CC1=O
InChIInChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23-17-15-22-19(2)18-20(23)24/h21H,3-18H2,1-2H3
InChIKeyXGNTYYMJBAVALB-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.19
Rot. Bonds14

About 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one

4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one (PubChem CID 13187236) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one.

Molecular Properties

Compound Name4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
PubChem CID13187236
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCNCCN1CCN=C(C)CC1=O
InChIInChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23-17-15-22-19(2)18-20(23)24/h21H,3-18H2,1-2H3
InChIKeyXGNTYYMJBAVALB-UHFFFAOYSA-N
XLogP4.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.19
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 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The IUPAC name of 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one (CID 13187236) is 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one.
What is the SMILES notation for 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The canonical SMILES for 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one is CCCCCCCCCCCCNCCN1CCN=C(C)CC1=O.
What is the InChIKey of 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The InChIKey is XGNTYYMJBAVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23-17-15-22-19(2)18-20(23)24/h21H,3-18H2,1-2H3.
What are the key properties of 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one has a molecular weight of 337.55 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one is sourced from PubChem (CID 13187236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).