benzyl 4-(1,4-diazepan-1-yl)butanoate

C16H24N2O2 — CID 164946182

IUPACbenzyl 4-(1,4-diazepan-1-yl)butanoate
SMILESO=C(CCCN1CCCNCC1)OCc1ccccc1
InChIInChI=1S/C16H24N2O2/c19-16(20-14-15-6-2-1-3-7-15)8-4-11-18-12-5-9-17-10-13-18/h1-3,6-7,17H,4-5,8-14H2
InChIKeyDMTQCHMSOLOYMX-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.81
Rot. Bonds6

About benzyl 4-(1,4-diazepan-1-yl)butanoate

benzyl 4-(1,4-diazepan-1-yl)butanoate (PubChem CID 164946182) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is benzyl 4-(1,4-diazepan-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl 4-(1,4-diazepan-1-yl)butanoate
PubChem CID164946182
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namebenzyl 4-(1,4-diazepan-1-yl)butanoate
SMILESO=C(CCCN1CCCNCC1)OCc1ccccc1
InChIInChI=1S/C16H24N2O2/c19-16(20-14-15-6-2-1-3-7-15)8-4-11-18-12-5-9-17-10-13-18/h1-3,6-7,17H,4-5,8-14H2
InChIKeyDMTQCHMSOLOYMX-UHFFFAOYSA-N
XLogP1.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
CID 58455082
2-(1,4-diazepan-1-yl)-N-phenylmethoxyacetamide
CID 64975043
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148
benzyl 3-(2-oxopiperazin-1-yl)propanoate
CID 67570499
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,4-diazepan-1-yl)butanoate?
The IUPAC name of benzyl 4-(1,4-diazepan-1-yl)butanoate (CID 164946182) is benzyl 4-(1,4-diazepan-1-yl)butanoate.
What is the SMILES notation for benzyl 4-(1,4-diazepan-1-yl)butanoate?
The canonical SMILES for benzyl 4-(1,4-diazepan-1-yl)butanoate is O=C(CCCN1CCCNCC1)OCc1ccccc1.
What is the InChIKey of benzyl 4-(1,4-diazepan-1-yl)butanoate?
The InChIKey is DMTQCHMSOLOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-16(20-14-15-6-2-1-3-7-15)8-4-11-18-12-5-9-17-10-13-18/h1-3,6-7,17H,4-5,8-14H2.
What are the key properties of benzyl 4-(1,4-diazepan-1-yl)butanoate?
benzyl 4-(1,4-diazepan-1-yl)butanoate has a molecular weight of 276.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,4-diazepan-1-yl)butanoate is sourced from PubChem (CID 164946182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).