chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C17H25ClN2O4 — CID 165439269

IUPACchloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)OCCl)Cc1ccccc1
InChIInChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-9-10-20(12-15(21)23-13-18)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,22)
InChIKeyAZYROVVHEDXQGI-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.75
Rot. Bonds8

About chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 165439269) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

Compound Namechloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
PubChem CID165439269
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Namechloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)OCCl)Cc1ccccc1
InChIInChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-9-10-20(12-15(21)23-13-18)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,22)
InChIKeyAZYROVVHEDXQGI-UHFFFAOYSA-N
XLogP2.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The IUPAC name of chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 165439269) is chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.
What is the SMILES notation for chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The canonical SMILES for chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CC(C)(C)OC(=O)NCCN(CC(=O)OCCl)Cc1ccccc1.
What is the InChIKey of chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The InChIKey is AZYROVVHEDXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-9-10-20(12-15(21)23-13-18)11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,22).
What are the key properties of chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 356.85 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 165439269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).