phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate

C21H21N3O3 — CID 70533737

IUPACphenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate
SMILESCCCCOc1cc(NC(=O)Oc2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C21H21N3O3/c1-2-3-14-26-19-15-18(20(24-23-19)16-10-6-4-7-11-16)22-21(25)27-17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,22,23,25)
InChIKeyNXYGZWIDLSHIIA-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.93
Rot. Bonds7

About phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate

phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate (PubChem CID 70533737) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate
PubChem CID70533737
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namephenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate
SMILESCCCCOc1cc(NC(=O)Oc2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C21H21N3O3/c1-2-3-14-26-19-15-18(20(24-23-19)16-10-6-4-7-11-16)22-21(25)27-17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,22,23,25)
InChIKeyNXYGZWIDLSHIIA-UHFFFAOYSA-N
XLogP4.93
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70534386
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octyl N-(3-phenylpyridazin-4-yl)carbamate
CID 70534744
phenyl N-(2-ethoxyphenyl)carbamate
CID 51345560
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(4-butoxyphenyl) N-(2,6-diethylphenyl)carbamate
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CID 162338086
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
CID 137423025
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Frequently Asked Questions

What is the IUPAC name of phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate?
The IUPAC name of phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate (CID 70533737) is phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate.
What is the SMILES notation for phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate?
The canonical SMILES for phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate is CCCCOc1cc(NC(=O)Oc2ccccc2)c(-c2ccccc2)nn1.
What is the InChIKey of phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate?
The InChIKey is NXYGZWIDLSHIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-14-26-19-15-18(20(24-23-19)16-10-6-4-7-11-16)22-21(25)27-17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,22,23,25).
What are the key properties of phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate?
phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate has a molecular weight of 363.42 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(6-butoxy-3-phenylpyridazin-4-yl)carbamate is sourced from PubChem (CID 70533737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).