benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C20H31BrN2O7 — CID 170898622

IUPACbenzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(CBr)NCCOCCOCCOCCOCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31BrN2O7/c21-16-19(24)22-6-8-26-10-12-28-14-15-29-13-11-27-9-7-23-20(25)30-17-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,22,24)(H,23,25)
InChIKeyKKQZHBXZTYJYOK-UHFFFAOYSA-N
MW491.38 g/mol
LogP1.49
Rot. Bonds18

About benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170898622) has the molecular formula C20H31BrN2O7 and a molecular weight of 491.38 g/mol. Its IUPAC name is benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID170898622
Molecular FormulaC20H31BrN2O7
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Namebenzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(CBr)NCCOCCOCCOCCOCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H31BrN2O7/c21-16-19(24)22-6-8-26-10-12-28-14-15-29-13-11-27-9-7-23-20(25)30-17-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,22,24)(H,23,25)
InChIKeyKKQZHBXZTYJYOK-UHFFFAOYSA-N
XLogP1.49
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
CID 89049973
2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethoxycarbamic acid
CID 135285198
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate
CID 142581171

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 170898622) is benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is O=C(CBr)NCCOCCOCCOCCOCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is KKQZHBXZTYJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O7/c21-16-19(24)22-6-8-26-10-12-28-14-15-29-13-11-27-9-7-23-20(25)30-17-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 491.38 g/mol, XLogP of 1.49, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170898622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).