tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate

C22H36ClNO2 — CID 58531470

IUPACtert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CCCc1cc(Cl)cc(CN(CC(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36ClNO2/c1-16(2)9-8-10-18-11-19(13-20(23)12-18)15-24(14-17(3)4)21(25)26-22(5,6)7/h11-13,16-17H,8-10,14-15H2,1-7H3
InChIKeyWLYLPTQCHBRWAP-UHFFFAOYSA-N
MW381.99 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate (PubChem CID 58531470) has the molecular formula C22H36ClNO2 and a molecular weight of 381.99 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
PubChem CID58531470
Molecular FormulaC22H36ClNO2
Molecular Weight381.99 g/mol
Exact Mass381.24
IUPAC Nametert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CCCc1cc(Cl)cc(CN(CC(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36ClNO2/c1-16(2)9-8-10-18-11-19(13-20(23)12-18)15-24(14-17(3)4)21(25)26-22(5,6)7/h11-13,16-17H,8-10,14-15H2,1-7H3
InChIKeyWLYLPTQCHBRWAP-UHFFFAOYSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.99
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate (CID 58531470) is tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate is CC(C)CCCc1cc(Cl)cc(CN(CC(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate?
The InChIKey is WLYLPTQCHBRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClNO2/c1-16(2)9-8-10-18-11-19(13-20(23)12-18)15-24(14-17(3)4)21(25)26-22(5,6)7/h11-13,16-17H,8-10,14-15H2,1-7H3.
What are the key properties of tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate has a molecular weight of 381.99 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 58531470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).