benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate

C23H28N2O4 — CID 101385594

IUPACbenzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(CC(=O)OCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c26-22(28-18-20-8-3-1-4-9-20)16-24-12-7-13-25(15-14-24)17-23(27)29-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyJJIBRHPFAAQNSO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.48
Rot. Bonds8

About benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate (PubChem CID 101385594) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
PubChem CID101385594
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebenzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(CC(=O)OCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c26-22(28-18-20-8-3-1-4-9-20)16-24-12-7-13-25(15-14-24)17-23(27)29-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyJJIBRHPFAAQNSO-UHFFFAOYSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-(azetidin-1-yl)acetate
CID 140980014
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate (CID 101385594) is benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(CC(=O)OCc2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is JJIBRHPFAAQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-22(28-18-20-8-3-1-4-9-20)16-24-12-7-13-25(15-14-24)17-23(27)29-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2.
What are the key properties of benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 101385594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).