N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide

C17H25N5O3 — CID 171417992

IUPACN-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
SMILES[H]/N=C/C=C(\N=C)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C17H25N5O3/c1-11(2)10-25-13-8-16(24)22(21-17(13)12(3)4)9-15(23)20-14(19-5)6-7-18/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,23)/b14-6+,18-7+
InChIKeyBDZVCOHZXPEGTQ-MTZLLVTPSA-N
MW347.42 g/mol
LogP1.71
Rot. Bonds9

About N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide

N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide (PubChem CID 171417992) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
PubChem CID171417992
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
SMILES[H]/N=C/C=C(\N=C)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
InChIInChI=1S/C17H25N5O3/c1-11(2)10-25-13-8-16(24)22(21-17(13)12(3)4)9-15(23)20-14(19-5)6-7-18/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,23)/b14-6+,18-7+
InChIKeyBDZVCOHZXPEGTQ-MTZLLVTPSA-N
XLogP1.71
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914320
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914125
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide;molecular hydrogen
CID 164914259
N-(4-aminobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914301

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The IUPAC name of N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide (CID 171417992) is N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The canonical SMILES for N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide is [H]/N=C/C=C(\N=C)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O.
What is the InChIKey of N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
The InChIKey is BDZVCOHZXPEGTQ-MTZLLVTPSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(2)10-25-13-8-16(24)22(21-17(13)12(3)4)9-15(23)20-14(19-5)6-7-18/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,23)/b14-6+,18-7+.
What are the key properties of N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide?
N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-imino-1-(methylideneamino)prop-1-enyl]-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide is sourced from PubChem (CID 171417992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).