tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate

C18H24N4O2 — CID 59867575

IUPACtert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ccccc2)nnc1N
InChIInChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)20-11-7-10-14-12-15(21-22-16(14)19)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyTVIHRDJKMDUNCQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate

tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate (PubChem CID 59867575) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate
PubChem CID59867575
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nametert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ccccc2)nnc1N
InChIInChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)20-11-7-10-14-12-15(21-22-16(14)19)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyTVIHRDJKMDUNCQ-UHFFFAOYSA-N
XLogP3.18
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate (CID 59867575) is tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(-c2ccccc2)nnc1N.
What is the InChIKey of tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate?
The InChIKey is TVIHRDJKMDUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)20-11-7-10-14-12-15(21-22-16(14)19)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H2,19,22)(H,20,23).
What are the key properties of tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate?
tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate has a molecular weight of 328.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate is sourced from PubChem (CID 59867575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).