tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate

C18H21ClN2O2 — CID 167632760

IUPACtert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyLFHHAWISNMDCAB-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate (PubChem CID 167632760) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
PubChem CID167632760
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyLFHHAWISNMDCAB-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate (CID 167632760) is tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ccnc(Cl)c2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The InChIKey is LFHHAWISNMDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate has a molecular weight of 332.83 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 167632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).