N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide

C24H25N5O2 — CID 49047307

IUPACN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)ccc1=O
InChIInChI=1S/C24H25N5O2/c1-2-3-14-29-23(30)13-12-21(27-29)24(31)25-15-18-8-10-19(11-9-18)16-28-17-26-20-6-4-5-7-22(20)28/h4-13,17H,2-3,14-16H2,1H3,(H,25,31)
InChIKeyMYHBLFYXEHJNSQ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.37
Rot. Bonds8

About N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide

N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide (PubChem CID 49047307) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide
PubChem CID49047307
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)ccc1=O
InChIInChI=1S/C24H25N5O2/c1-2-3-14-29-23(30)13-12-21(27-29)24(31)25-15-18-8-10-19(11-9-18)16-28-17-26-20-6-4-5-7-22(20)28/h4-13,17H,2-3,14-16H2,1H3,(H,25,31)
InChIKeyMYHBLFYXEHJNSQ-UHFFFAOYSA-N
XLogP3.37
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-6-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 34242671
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
1-butyl-6-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridazine-3-carboxamide
CID 51112317
1-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]-6-oxopyridazine-3-carboxamide
CID 51233079
N-[(4-methylphenyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 18105453
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
1-butyl-6-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridazine-3-carboxamide
CID 55381555
1-butyl-6-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridazine-3-carboxamide
CID 55652495
1-butyl-6-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 42161969
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261
1-butyl-6-oxo-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 55694654
1-butyl-N-(2-hydroxyphenyl)-6-oxopyridazine-3-carboxamide
CID 25474489

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide (CID 49047307) is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)ccc1=O.
What is the InChIKey of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide?
The InChIKey is MYHBLFYXEHJNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-3-14-29-23(30)13-12-21(27-29)24(31)25-15-18-8-10-19(11-9-18)16-28-17-26-20-6-4-5-7-22(20)28/h4-13,17H,2-3,14-16H2,1H3,(H,25,31).
What are the key properties of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide?
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 49047307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).