tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate

C16H18ClN3O2 — CID 113033323

IUPACtert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-14-8-7-13(10-18-14)19-12-6-4-5-11(17)9-12/h4-10,19H,1-3H3,(H,18,20,21)
InChIKeyNHPBVPZYROYYSK-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.83
Rot. Bonds3

About tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate

tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate (PubChem CID 113033323) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
PubChem CID113033323
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-14-8-7-13(10-18-14)19-12-6-4-5-11(17)9-12/h4-10,19H,1-3H3,(H,18,20,21)
InChIKeyNHPBVPZYROYYSK-UHFFFAOYSA-N
XLogP4.83
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
CID 113036118
methyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035161
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
N-[5-(3-acetamidoanilino)-2-pyridinyl]-3-chlorobenzamide
CID 113035147
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
CID 113035292
tert-butyl N-[5-[4-(diethylamino)anilino]-2-pyridinyl]carbamate
CID 113035609
tert-butyl N-[5-(2,5-dimethylanilino)-2-pyridinyl]carbamate
CID 113032056
3-chloro-N-[5-(3-methoxyanilino)-2-pyridinyl]benzamide
CID 113034080
N-[5-(3-chloroanilino)-2-pyridinyl]-3-fluorobenzamide
CID 113033286
N-[5-(3-chloroanilino)-2-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 113033314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate (CID 113033323) is tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Nc2cccc(Cl)c2)cn1.
What is the InChIKey of tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate?
The InChIKey is NHPBVPZYROYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-14-8-7-13(10-18-14)19-12-6-4-5-11(17)9-12/h4-10,19H,1-3H3,(H,18,20,21).
What are the key properties of tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate?
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate is sourced from PubChem (CID 113033323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).