tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate

C18H20Cl2N2O2 — CID 155299120

IUPACtert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H20Cl2N2O2/c1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4/h5-8,10H,9H2,1-4H3,(H,22,23)
InChIKeyHGMOGRXGIAQJCT-UHFFFAOYSA-N
MW367.28 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate (PubChem CID 155299120) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
PubChem CID155299120
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Nametert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H20Cl2N2O2/c1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4/h5-8,10H,9H2,1-4H3,(H,22,23)
InChIKeyHGMOGRXGIAQJCT-UHFFFAOYSA-N
XLogP5.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.39
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-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate (CID 155299120) is tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate is Cc1cc(-c2cc(Cl)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The InChIKey is HGMOGRXGIAQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-11-7-12(14-8-16(20)21-10-15(14)19)5-6-13(11)9-22-17(23)24-18(2,3)4/h5-8,10H,9H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate has a molecular weight of 367.28 g/mol, XLogP of 5.39, 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-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 155299120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).