N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane

C32H43N5O3 — CID 145109171

IUPACN-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane
SMILESCC(=O)Nc1cc(-c2ccccc2)c(-c2ccc(C3(N)CC3)cc2)nn1.CCOC.CN(C=O)C1CCCCC1
InChIInChI=1S/C21H20N4O.C8H15NO.C3H8O/c1-14(26)23-19-13-18(15-5-3-2-4-6-15)20(25-24-19)16-7-9-17(10-8-16)21(22)11-12-21;1-9(7-10)8-5-3-2-4-6-8;1-3-4-2/h2-10,13H,11-12,22H2,1H3,(H,23,24,26);7-8H,2-6H2,1H3;3H2,1-2H3
InChIKeyXXNVWJRAQUCHIC-UHFFFAOYSA-N
MW545.73 g/mol
LogP5.78
Rot. Bonds7

About N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane

N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane (PubChem CID 145109171) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane.

Molecular Properties

Compound NameN-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane
PubChem CID145109171
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC NameN-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane
SMILESCC(=O)Nc1cc(-c2ccccc2)c(-c2ccc(C3(N)CC3)cc2)nn1.CCOC.CN(C=O)C1CCCCC1
InChIInChI=1S/C21H20N4O.C8H15NO.C3H8O/c1-14(26)23-19-13-18(15-5-3-2-4-6-15)20(25-24-19)16-7-9-17(10-8-16)21(22)11-12-21;1-9(7-10)8-5-3-2-4-6-8;1-3-4-2/h2-10,13H,11-12,22H2,1H3,(H,23,24,26);7-8H,2-6H2,1H3;3H2,1-2H3
InChIKeyXXNVWJRAQUCHIC-UHFFFAOYSA-N
XLogP5.78
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 134222670
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 134222666
propan-2-yl N-[4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 140840524
N-[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]acetamide;N-cyclohexyl-N-ethylacetamide
CID 145109272
4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
CID 121439030
2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 121439058
N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 121449338
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439140
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
CID 141491094
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide
CID 121439044
methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
CID 156628698
[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid
CID 121439076

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane?
The IUPAC name of N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane (CID 145109171) is N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane.
What is the SMILES notation for N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane?
The canonical SMILES for N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane is CC(=O)Nc1cc(-c2ccccc2)c(-c2ccc(C3(N)CC3)cc2)nn1.CCOC.CN(C=O)C1CCCCC1.
What is the InChIKey of N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane?
The InChIKey is XXNVWJRAQUCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C8H15NO.C3H8O/c1-14(26)23-19-13-18(15-5-3-2-4-6-15)20(25-24-19)16-7-9-17(10-8-16)21(22)11-12-21;1-9(7-10)8-5-3-2-4-6-8;1-3-4-2/h2-10,13H,11-12,22H2,1H3,(H,23,24,26);7-8H,2-6H2,1H3;3H2,1-2H3.
What are the key properties of N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane?
N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane has a molecular weight of 545.73 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide;N-cyclohexyl-N-methylformamide;methoxyethane is sourced from PubChem (CID 145109171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).