tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate

C19H30ClNO4 — CID 170395824

IUPACtert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate
SMILESCOc1cc(CCCCl)ccc1CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30ClNO4/c1-19(2,3)25-18(22)21-11-13-24-12-9-16-8-7-15(6-5-10-20)14-17(16)23-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,21,22)
InChIKeyOCQFCWSXQUMCBW-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.95
Rot. Bonds10

About tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate (PubChem CID 170395824) has the molecular formula C19H30ClNO4 and a molecular weight of 371.91 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate
PubChem CID170395824
Molecular FormulaC19H30ClNO4
Molecular Weight371.91 g/mol
Exact Mass371.19
IUPAC Nametert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate
SMILESCOc1cc(CCCCl)ccc1CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30ClNO4/c1-19(2,3)25-18(22)21-11-13-24-12-9-16-8-7-15(6-5-10-20)14-17(16)23-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,21,22)
InChIKeyOCQFCWSXQUMCBW-UHFFFAOYSA-N
XLogP3.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]formamide;1-methyl-4-propan-2-ylbenzene
CID 178062532
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tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate (CID 170395824) is tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate is COc1cc(CCCCl)ccc1CCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate?
The InChIKey is OCQFCWSXQUMCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO4/c1-19(2,3)25-18(22)21-11-13-24-12-9-16-8-7-15(6-5-10-20)14-17(16)23-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate has a molecular weight of 371.91 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170395824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).