N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide

C26H49N3O2 — CID 54374912

IUPACN-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide
SMILESCCC1CN(NC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)CC(C)=N1
InChIInChI=1S/C26H49N3O2/c1-5-24-21-29(26(31)20-23(4)27-24)28-25(30)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22,24H,5-21H2,1-4H3,(H,28,30)
InChIKeyUVUWCUGRRFFZQN-UHFFFAOYSA-N
MW435.70 g/mol
LogP6.61
Rot. Bonds17

About N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide

N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide (PubChem CID 54374912) has the molecular formula C26H49N3O2 and a molecular weight of 435.70 g/mol. Its IUPAC name is N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide.

Molecular Properties

Compound NameN-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide
PubChem CID54374912
Molecular FormulaC26H49N3O2
Molecular Weight435.70 g/mol
Exact Mass435.38
IUPAC NameN-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide
SMILESCCC1CN(NC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)CC(C)=N1
InChIInChI=1S/C26H49N3O2/c1-5-24-21-29(26(31)20-23(4)27-24)28-25(30)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22,24H,5-21H2,1-4H3,(H,28,30)
InChIKeyUVUWCUGRRFFZQN-UHFFFAOYSA-N
XLogP6.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 56.61
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-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide?
The IUPAC name of N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide (CID 54374912) is N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide.
What is the SMILES notation for N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide?
The canonical SMILES for N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide is CCC1CN(NC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)CC(C)=N1.
What is the InChIKey of N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide?
The InChIKey is UVUWCUGRRFFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O2/c1-5-24-21-29(26(31)20-23(4)27-24)28-25(30)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22,24H,5-21H2,1-4H3,(H,28,30).
What are the key properties of N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide?
N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide has a molecular weight of 435.70 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide is sourced from PubChem (CID 54374912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).