pentyl 2-(1,4-diazepan-1-yl)acetate

C12H24N2O2 — CID 62823071

IUPACpentyl 2-(1,4-diazepan-1-yl)acetate
SMILESCCCCCOC(=O)CN1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-2-3-4-10-16-12(15)11-14-8-5-6-13-7-9-14/h13H,2-11H2,1H3
InChIKeyCGXWWORYXWSKSB-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.02
Rot. Bonds6

About pentyl 2-(1,4-diazepan-1-yl)acetate

pentyl 2-(1,4-diazepan-1-yl)acetate (PubChem CID 62823071) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is pentyl 2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(1,4-diazepan-1-yl)acetate
PubChem CID62823071
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namepentyl 2-(1,4-diazepan-1-yl)acetate
SMILESCCCCCOC(=O)CN1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-2-3-4-10-16-12(15)11-14-8-5-6-13-7-9-14/h13H,2-11H2,1H3
InChIKeyCGXWWORYXWSKSB-UHFFFAOYSA-N
XLogP1.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-piperazin-1-ylacetate
CID 104562881
butyl 9-piperazin-1-ylnonanoate
CID 155795088
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
CID 142497069
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
2-(1,4-diazepan-1-yl)-N-(3-propoxypropyl)acetamide
CID 82939966
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of pentyl 2-(1,4-diazepan-1-yl)acetate (CID 62823071) is pentyl 2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for pentyl 2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for pentyl 2-(1,4-diazepan-1-yl)acetate is CCCCCOC(=O)CN1CCCNCC1.
What is the InChIKey of pentyl 2-(1,4-diazepan-1-yl)acetate?
The InChIKey is CGXWWORYXWSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-3-4-10-16-12(15)11-14-8-5-6-13-7-9-14/h13H,2-11H2,1H3.
What are the key properties of pentyl 2-(1,4-diazepan-1-yl)acetate?
pentyl 2-(1,4-diazepan-1-yl)acetate has a molecular weight of 228.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 62823071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).