benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate

C27H34N2O5 — CID 46100191

IUPACbenzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCOC(COc2ccc3c(c2)CCCC3)C1)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c30-26(11-6-14-28-27(31)34-19-21-7-2-1-3-8-21)29-15-16-32-25(18-29)20-33-24-13-12-22-9-4-5-10-23(22)17-24/h1-3,7-8,12-13,17,25H,4-6,9-11,14-16,18-20H2,(H,28,31)
InChIKeySHWHBNBNXWVXSY-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.88
Rot. Bonds9

About benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate

benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate (PubChem CID 46100191) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate
PubChem CID46100191
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namebenzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCOC(COc2ccc3c(c2)CCCC3)C1)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c30-26(11-6-14-28-27(31)34-19-21-7-2-1-3-8-21)29-15-16-32-25(18-29)20-33-24-13-12-22-9-4-5-10-23(22)17-24/h1-3,7-8,12-13,17,25H,4-6,9-11,14-16,18-20H2,(H,28,31)
InChIKeySHWHBNBNXWVXSY-UHFFFAOYSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate (CID 46100191) is benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate is O=C(NCCCC(=O)N1CCOC(COc2ccc3c(c2)CCCC3)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate?
The InChIKey is SHWHBNBNXWVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c30-26(11-6-14-28-27(31)34-19-21-7-2-1-3-8-21)29-15-16-32-25(18-29)20-33-24-13-12-22-9-4-5-10-23(22)17-24/h1-3,7-8,12-13,17,25H,4-6,9-11,14-16,18-20H2,(H,28,31).
What are the key properties of benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate?
benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]butyl]carbamate is sourced from PubChem (CID 46100191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).