1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one

C25H48N2O2 — CID 66920423

IUPAC1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one
SMILESCCCCCCCCC(=O)CN1CCCN(CC(=O)CCCCCCCC)CC1
InChIInChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-16-24(28)22-26-18-15-19-27(21-20-26)23-25(29)17-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChIKeySBOPDPVBOYEVNS-UHFFFAOYSA-N
MW408.67 g/mol
LogP5.63
Rot. Bonds18

About 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one

1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one (PubChem CID 66920423) has the molecular formula C25H48N2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one.

Molecular Properties

Compound Name1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one
PubChem CID66920423
Molecular FormulaC25H48N2O2
Molecular Weight408.67 g/mol
Exact Mass408.37
IUPAC Name1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one
SMILESCCCCCCCCC(=O)CN1CCCN(CC(=O)CCCCCCCC)CC1
InChIInChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-16-24(28)22-26-18-15-19-27(21-20-26)23-25(29)17-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChIKeySBOPDPVBOYEVNS-UHFFFAOYSA-N
XLogP5.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
CID 71385593
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
1-heptylazetidine
CID 134402356

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one?
The IUPAC name of 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one (CID 66920423) is 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one.
What is the SMILES notation for 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one?
The canonical SMILES for 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one is CCCCCCCCC(=O)CN1CCCN(CC(=O)CCCCCCCC)CC1.
What is the InChIKey of 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one?
The InChIKey is SBOPDPVBOYEVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-16-24(28)22-26-18-15-19-27(21-20-26)23-25(29)17-14-12-10-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one?
1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one has a molecular weight of 408.67 g/mol, XLogP of 5.63, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one is sourced from PubChem (CID 66920423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).