1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione

C20H36N2O2 — CID 97317052

IUPAC1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
SMILESC[C@@H]1CCCCCN1C(=O)CCCCC(=O)N1CCCCC[C@@H]1C
InChIInChI=1S/C20H36N2O2/c1-17-11-5-3-9-15-21(17)19(23)13-7-8-14-20(24)22-16-10-4-6-12-18(22)2/h17-18H,3-16H2,1-2H3/t17-,18+
InChIKeyJBPNRYYRNSOQNA-HDICACEKSA-N
MW336.52 g/mol
LogP4.13
Rot. Bonds5

About 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione

1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione (PubChem CID 97317052) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione.

Molecular Properties

Compound Name1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
PubChem CID97317052
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
SMILESC[C@@H]1CCCCCN1C(=O)CCCCC(=O)N1CCCCC[C@@H]1C
InChIInChI=1S/C20H36N2O2/c1-17-11-5-3-9-15-21(17)19(23)13-7-8-14-20(24)22-16-10-4-6-12-18(22)2/h17-18H,3-16H2,1-2H3/t17-,18+
InChIKeyJBPNRYYRNSOQNA-HDICACEKSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione with MolForge

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Related Compounds

1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
1-(2-methylazepan-1-yl)-2-propan-2-yloxyethanone
CID 112691040
2-(methylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 24702742
1-(2-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82511230
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
2-(1-aminocyclobutyl)-1-(2-methylazepan-1-yl)ethanone
CID 79854226
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione?
The IUPAC name of 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione (CID 97317052) is 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione.
What is the SMILES notation for 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione?
The canonical SMILES for 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione is C[C@@H]1CCCCCN1C(=O)CCCCC(=O)N1CCCCC[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione?
The InChIKey is JBPNRYYRNSOQNA-HDICACEKSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-17-11-5-3-9-15-21(17)19(23)13-7-8-14-20(24)22-16-10-4-6-12-18(22)2/h17-18H,3-16H2,1-2H3/t17-,18+.
What are the key properties of 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione?
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione has a molecular weight of 336.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione is sourced from PubChem (CID 97317052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).