3-benzyl-1-pentyl-1,4-diazepane-2,5-dione

C17H24N2O2 — CID 64881775

IUPAC3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
SMILESCCCCCN1CCC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H24N2O2/c1-2-3-7-11-19-12-10-16(20)18-15(17(19)21)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,18,20)
InChIKeyKLDWTUNVUGOFCM-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.14
Rot. Bonds6

About 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione

3-benzyl-1-pentyl-1,4-diazepane-2,5-dione (PubChem CID 64881775) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
PubChem CID64881775
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
SMILESCCCCCN1CCC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H24N2O2/c1-2-3-7-11-19-12-10-16(20)18-15(17(19)21)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,18,20)
InChIKeyKLDWTUNVUGOFCM-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.14
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

3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
CID 64881776
1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64883359
3-benzyl-1-(cyclopropylmethyl)-1,4-diazepane-2,5-dione
CID 64881777
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane-2,5-dione
CID 64969237
3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
CID 106210867
5-benzyl-3-hexyl-2-methylimidazolidin-4-one
CID 83263610
(7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155999034
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64961025
1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64967329
(4S)-4-benzyl-1-butylimidazolidin-2-one
CID 102070726
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione (CID 64881775) is 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione is CCCCCN1CCC(=O)NC(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione?
The InChIKey is KLDWTUNVUGOFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-3-7-11-19-12-10-16(20)18-15(17(19)21)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,18,20).
What are the key properties of 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione?
3-benzyl-1-pentyl-1,4-diazepane-2,5-dione has a molecular weight of 288.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-pentyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).