1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione

C15H28N2O2 — CID 64883007

IUPAC1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCCCCN1C(=O)C(CCC)NC(=O)CC1C
InChIInChI=1S/C15H28N2O2/c1-4-6-7-8-10-17-12(3)11-14(18)16-13(9-5-2)15(17)19/h12-13H,4-11H2,1-3H3,(H,16,18)
InChIKeySQWKPNLWYVQDAS-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.47
Rot. Bonds7

About 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione

1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64883007) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64883007
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCCCCN1C(=O)C(CCC)NC(=O)CC1C
InChIInChI=1S/C15H28N2O2/c1-4-6-7-8-10-17-12(3)11-14(18)16-13(9-5-2)15(17)19/h12-13H,4-11H2,1-3H3,(H,16,18)
InChIKeySQWKPNLWYVQDAS-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-1,3-dipropyl-1,4-diazepane-2,5-dione
CID 64882235
1-[3-(2-methoxyethoxy)propyl]-7-methyl-3-propyl-1,4-diazepane-2,5-dione
CID 103414916
1-decyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882753
1-(2-methoxyethyl)-7-methyl-3-propyl-1,4-diazepane-2,5-dione
CID 64882619
7-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64882623
7-methyl-1-[(2-methylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64882430
3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione
CID 64884576
1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64883585
1-butyl-3-propylpiperazine-2,5-dione
CID 64879982
3-pentyl-2,5-dipropylimidazolidin-4-one
CID 83250379
3-cyclopropyl-7-methyl-1-propyl-1,4-diazepane-2,5-dione
CID 64882100
1-butyl-6-(2-methylpropyl)-3-propylpiperazine-2,5-dione
CID 64873181

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione (CID 64883007) is 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione is CCCCCCN1C(=O)C(CCC)NC(=O)CC1C.
What is the InChIKey of 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is SQWKPNLWYVQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-4-6-7-8-10-17-12(3)11-14(18)16-13(9-5-2)15(17)19/h12-13H,4-11H2,1-3H3,(H,16,18).
What are the key properties of 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione?
1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-methyl-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).