methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate

C16H24N2O2 — CID 62879745

IUPACmethyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-20-16(19)15(18-12-5-10-17-11-13-18)9-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeyQPQQEXQLJVBMNM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate

methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate (PubChem CID 62879745) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
PubChem CID62879745
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-20-16(19)15(18-12-5-10-17-11-13-18)9-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeyQPQQEXQLJVBMNM-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
CID 155007175
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate (CID 62879745) is methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate?
The InChIKey is QPQQEXQLJVBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-20-16(19)15(18-12-5-10-17-11-13-18)9-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate?
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate has a molecular weight of 276.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate is sourced from PubChem (CID 62879745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).