tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate

C20H25ClN2O2 — CID 123931694

IUPACtert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCCc1c(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)ccnc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-6-16-17(9-10-22-18(16)21)14-7-8-15(13(2)11-14)12-23-19(24)25-20(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,24)
InChIKeyMMAWFCNJYGCRBC-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate (PubChem CID 123931694) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate
PubChem CID123931694
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Nametert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCCc1c(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)ccnc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-6-16-17(9-10-22-18(16)21)14-7-8-15(13(2)11-14)12-23-19(24)25-20(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,24)
InChIKeyMMAWFCNJYGCRBC-UHFFFAOYSA-N
XLogP5.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.30
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-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate (CID 123931694) is tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate is CCc1c(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)ccnc1Cl.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The InChIKey is MMAWFCNJYGCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-6-16-17(9-10-22-18(16)21)14-7-8-15(13(2)11-14)12-23-19(24)25-20(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2-chloro-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate has a molecular weight of 360.89 g/mol, XLogP of 5.30, 4 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-3-ethyl-4-pyridinyl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 123931694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).