tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate

C18H20Cl4N4O2 — CID 122582654

IUPACtert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1cc(Cl)ccc1Cl)c1cc(Cl)nnc1Cl
InChIInChI=1S/C18H20Cl4N4O2/c1-18(2,3)28-17(27)23-6-7-26(14-9-15(21)24-25-16(14)22)10-11-8-12(19)4-5-13(11)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27)
InChIKeyQXIUBKZIMMRNAW-UHFFFAOYSA-N
MW466.20 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate (PubChem CID 122582654) has the molecular formula C18H20Cl4N4O2 and a molecular weight of 466.20 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate
PubChem CID122582654
Molecular FormulaC18H20Cl4N4O2
Molecular Weight466.20 g/mol
Exact Mass464.03
IUPAC Nametert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1cc(Cl)ccc1Cl)c1cc(Cl)nnc1Cl
InChIInChI=1S/C18H20Cl4N4O2/c1-18(2,3)28-17(27)23-6-7-26(14-9-15(21)24-25-16(14)22)10-11-8-12(19)4-5-13(11)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27)
InChIKeyQXIUBKZIMMRNAW-UHFFFAOYSA-N
XLogP5.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.20
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
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tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
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(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate
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tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate (CID 122582654) is tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1cc(Cl)ccc1Cl)c1cc(Cl)nnc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate?
The InChIKey is QXIUBKZIMMRNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl4N4O2/c1-18(2,3)28-17(27)23-6-7-26(14-9-15(21)24-25-16(14)22)10-11-8-12(19)4-5-13(11)20/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate has a molecular weight of 466.20 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,5-dichlorophenyl)methyl-(3,6-dichloropyridazin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 122582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).