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

C26H49N3O2 — CID 131712802

IUPAC16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide
SMILESCC1=NCCN(CCNC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)C1
InChIInChI=1S/C26H49N3O2/c1-23(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(30)28-19-21-29-20-18-27-24(3)22-26(29)31/h23H,4-22H2,1-3H3,(H,28,30)
InChIKeyUNBRWYDNGMTGDD-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.91
Rot. Bonds18

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

16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide (PubChem CID 131712802) has the molecular formula C26H49N3O2 and a molecular weight of 435.70 g/mol. Its IUPAC name is 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide.

Molecular Properties

Compound Name16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide
PubChem CID131712802
Molecular FormulaC26H49N3O2
Molecular Weight435.70 g/mol
Exact Mass435.38
IUPAC Name16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide
SMILESCC1=NCCN(CCNC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)C1
InChIInChI=1S/C26H49N3O2/c1-23(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(30)28-19-21-29-20-18-27-24(3)22-26(29)31/h23H,4-22H2,1-3H3,(H,28,30)
InChIKeyUNBRWYDNGMTGDD-UHFFFAOYSA-N
XLogP5.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide with MolForge

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Related Compounds

N,N'-(iminodiethylene)bis(isononan-1-amide)
CID 44146389
4-tetradecylaminoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 13146516
4-dodecylaminoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 13187236
N-[2-[di(propan-2-yl)amino]ethyl]-3,7,11,15-tetramethylhexadecanamide
CID 21297894
4-[2-(docosylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 53808628
N-(3-ethyl-5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)-16-methylheptadecanamide
CID 54374912
2-[(2-Amino-8-imino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
CID 58262501
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium
CID 58264357
4-lauramidoethyl-6-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 70548663
4-lauramidoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 70550100
N-[2-(diethylamino)ethyl]-16-methylheptadecanamide
CID 87505331
N-[2-(dimethylamino)ethyl]-16-methylheptadecanamide
CID 87505545

Frequently Asked Questions

What is the IUPAC name of 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide?
The IUPAC name of 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide (CID 131712802) is 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide.
What is the SMILES notation for 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide?
The canonical SMILES for 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide is CC1=NCCN(CCNC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)C1.
What is the InChIKey of 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide?
The InChIKey is UNBRWYDNGMTGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O2/c1-23(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(30)28-19-21-29-20-18-27-24(3)22-26(29)31/h23H,4-22H2,1-3H3,(H,28,30).
What are the key properties of 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide?
16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide has a molecular weight of 435.70 g/mol, XLogP of 5.91, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-N-[2-(5-methyl-7-oxo-3,6-dihydro-2H-1,4-diazepin-1-yl)ethyl]heptadecanamide is sourced from PubChem (CID 131712802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).