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

C22H43N3O — CID 13146516

IUPAC7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCCCNCCN1CCN=C(C)CC1=O
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18-25-19-17-24-21(2)20-22(25)26/h23H,3-20H2,1-2H3
InChIKeyULNTZIDIVVUMNV-UHFFFAOYSA-N
MW365.61 g/mol
LogP4.97
Rot. Bonds16

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

7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one (PubChem CID 13146516) has the molecular formula C22H43N3O and a molecular weight of 365.61 g/mol. Its IUPAC name is 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one.

Molecular Properties

Compound Name7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one
PubChem CID13146516
Molecular FormulaC22H43N3O
Molecular Weight365.61 g/mol
Exact Mass365.34
IUPAC Name7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCCCNCCN1CCN=C(C)CC1=O
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18-25-19-17-24-21(2)20-22(25)26/h23H,3-20H2,1-2H3
InChIKeyULNTZIDIVVUMNV-UHFFFAOYSA-N
XLogP4.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 54.97
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 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one?
The IUPAC name of 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one (CID 13146516) is 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one.
What is the SMILES notation for 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one?
The canonical SMILES for 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one is CCCCCCCCCCCCCCNCCN1CCN=C(C)CC1=O.
What is the InChIKey of 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one?
The InChIKey is ULNTZIDIVVUMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18-25-19-17-24-21(2)20-22(25)26/h23H,3-20H2,1-2H3.
What are the key properties of 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one?
7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one has a molecular weight of 365.61 g/mol, XLogP of 4.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[2-(tetradecylamino)ethyl]-3,6-dihydro-2H-1,4-diazepin-5-one is sourced from PubChem (CID 13146516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).