1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one

C20H41N3O — CID 171579080

IUPAC1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCNC[C@@H]1CNCCCCCC
InChIInChI=1S/C20H41N3O/c1-3-5-7-9-10-13-20(24)23-16-12-15-22-18-19(23)17-21-14-11-8-6-4-2/h19,21-22H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyMIBUZZXYJARVKG-IBGZPJMESA-N
MW339.57 g/mol
LogP3.71
Rot. Bonds13

About 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one

1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one (PubChem CID 171579080) has the molecular formula C20H41N3O and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one
PubChem CID171579080
Molecular FormulaC20H41N3O
Molecular Weight339.57 g/mol
Exact Mass339.32
IUPAC Name1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCNC[C@@H]1CNCCCCCC
InChIInChI=1S/C20H41N3O/c1-3-5-7-9-10-13-20(24)23-16-12-15-22-18-19(23)17-21-14-11-8-6-4-2/h19,21-22H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyMIBUZZXYJARVKG-IBGZPJMESA-N
XLogP3.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one?
The IUPAC name of 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one (CID 171579080) is 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one?
The canonical SMILES for 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one is CCCCCCCC(=O)N1CCCNC[C@@H]1CNCCCCCC.
What is the InChIKey of 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one?
The InChIKey is MIBUZZXYJARVKG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H41N3O/c1-3-5-7-9-10-13-20(24)23-16-12-15-22-18-19(23)17-21-14-11-8-6-4-2/h19,21-22H,3-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one?
1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one has a molecular weight of 339.57 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one is sourced from PubChem (CID 171579080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).