tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate

C12H17Cl2N3O2 — CID 115697235

IUPACtert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3O2/c1-12(2,3)19-11(18)16-5-4-15-10-9(14)6-8(13)7-17-10/h6-7H,4-5H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyIIHFHSFHSUFYSE-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate

tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate (PubChem CID 115697235) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
PubChem CID115697235
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC Nametert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3O2/c1-12(2,3)19-11(18)16-5-4-15-10-9(14)6-8(13)7-17-10/h6-7H,4-5H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyIIHFHSFHSUFYSE-UHFFFAOYSA-N
XLogP3.33
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120991
tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 60554807
tert-butyl N-[2-(3,5-dichloro-2-pyridinyl)ethyl]carbamate;2-(3,5-dichloro-2-pyridinyl)ethanamine
CID 67427976
tert-butyl N-[2-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethoxy]ethyl]carbamate
CID 150355605
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894418
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
3,5-dichloro-N-propylpyridin-2-amine
CID 30058037
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
2-cyclohexyloxy-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]acetamide
CID 87018159
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47061417
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate (CID 115697235) is tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate?
The InChIKey is IIHFHSFHSUFYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O2/c1-12(2,3)19-11(18)16-5-4-15-10-9(14)6-8(13)7-17-10/h6-7H,4-5H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate has a molecular weight of 306.19 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate is sourced from PubChem (CID 115697235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).