tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate

C22H35ClN2O2 — CID 10644376

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H35ClN2O2/c1-22(2,3)27-21(26)25(18-19-10-12-20(23)13-11-19)17-7-5-4-6-14-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3
InChIKeyBOMJYRNEUZAQJC-UHFFFAOYSA-N
MW394.99 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate (PubChem CID 10644376) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
PubChem CID10644376
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H35ClN2O2/c1-22(2,3)27-21(26)25(18-19-10-12-20(23)13-11-19)17-7-5-4-6-14-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3
InChIKeyBOMJYRNEUZAQJC-UHFFFAOYSA-N
XLogP5.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.99
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate (CID 10644376) is tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate is CC(C)(C)OC(=O)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate?
The InChIKey is BOMJYRNEUZAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2O2/c1-22(2,3)27-21(26)25(18-19-10-12-20(23)13-11-19)17-7-5-4-6-14-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate has a molecular weight of 394.99 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate is sourced from PubChem (CID 10644376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).