2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one

C16H30N2O — CID 110280914

IUPAC2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one
SMILESC=CCN1CCCN(C(=O)C(CC)CCCC)CC1
InChIInChI=1S/C16H30N2O/c1-4-7-9-15(6-3)16(19)18-12-8-11-17(10-5-2)13-14-18/h5,15H,2,4,6-14H2,1,3H3
InChIKeyRTDZOAXXLVGEBQ-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.92
Rot. Bonds7

About 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one

2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one (PubChem CID 110280914) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one
PubChem CID110280914
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one
SMILESC=CCN1CCCN(C(=O)C(CC)CCCC)CC1
InChIInChI=1S/C16H30N2O/c1-4-7-9-15(6-3)16(19)18-12-8-11-17(10-5-2)13-14-18/h5,15H,2,4,6-14H2,1,3H3
InChIKeyRTDZOAXXLVGEBQ-UHFFFAOYSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 80665419
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085
2-ethyl-1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818218
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
2-ethyl-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43422444
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
1-(4-propan-2-ylpiperazin-1-yl)-2-propylhexan-1-one
CID 166996653
2-ethenyl-1-piperidin-1-ylhexan-1-one
CID 90718085

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one (CID 110280914) is 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one is C=CCN1CCCN(C(=O)C(CC)CCCC)CC1.
What is the InChIKey of 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one?
The InChIKey is RTDZOAXXLVGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-4-7-9-15(6-3)16(19)18-12-8-11-17(10-5-2)13-14-18/h5,15H,2,4,6-14H2,1,3H3.
What are the key properties of 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one?
2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one is sourced from PubChem (CID 110280914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).