tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate

C19H23N3O5 — CID 170412917

IUPACtert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C=O)cnn2)c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(24)22(17-8-13(12-23)10-20-21-17)11-14-6-7-15(25-4)9-16(14)26-5/h6-10,12H,11H2,1-5H3
InChIKeySODWJVCKPAHRID-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate (PubChem CID 170412917) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
PubChem CID170412917
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C=O)cnn2)c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(24)22(17-8-13(12-23)10-20-21-17)11-14-6-7-15(25-4)9-16(14)26-5/h6-10,12H,11H2,1-5H3
InChIKeySODWJVCKPAHRID-UHFFFAOYSA-N
XLogP3.25
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 138725738
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
CID 143306813
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 142435917
tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 58180611
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
CID 135290105
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 66828012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate (CID 170412917) is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C=O)cnn2)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate?
The InChIKey is SODWJVCKPAHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,3)27-18(24)22(17-8-13(12-23)10-20-21-17)11-14-6-7-15(25-4)9-16(14)26-5/h6-10,12H,11H2,1-5H3.
What are the key properties of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate?
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate has a molecular weight of 373.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate is sourced from PubChem (CID 170412917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).