N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide

C22H25N5O2 — CID 141221316

IUPACN-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
SMILESNCCCCNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(N)c3)n2)cc1
InChIInChI=1S/C22H25N5O2/c23-12-1-2-13-25-22(29)18-8-6-17(7-9-18)20-10-11-21(28)27(26-20)15-16-4-3-5-19(24)14-16/h3-11,14H,1-2,12-13,15,23-24H2,(H,25,29)
InChIKeyDEHTYQDVQONVLQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.01
Rot. Bonds8

About N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide

N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide (PubChem CID 141221316) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
PubChem CID141221316
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
SMILESNCCCCNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(N)c3)n2)cc1
InChIInChI=1S/C22H25N5O2/c23-12-1-2-13-25-22(29)18-8-6-17(7-9-18)20-10-11-21(28)27(26-20)15-16-4-3-5-19(24)14-16/h3-11,14H,1-2,12-13,15,23-24H2,(H,25,29)
InChIKeyDEHTYQDVQONVLQ-UHFFFAOYSA-N
XLogP2.01
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173699
2-[(3-aminophenyl)methyl]-6-(4-chlorophenyl)pyridazin-3-one
CID 59849727
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406777
6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 89054293
N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
4-[1-[(4-chlorophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 148783053
1-benzyl-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121033347
2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 59484949

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide?
The IUPAC name of N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide (CID 141221316) is N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide.
What is the SMILES notation for N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide?
The canonical SMILES for N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide is NCCCCNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(N)c3)n2)cc1.
What is the InChIKey of N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide?
The InChIKey is DEHTYQDVQONVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c23-12-1-2-13-25-22(29)18-8-6-17(7-9-18)20-10-11-21(28)27(26-20)15-16-4-3-5-19(24)14-16/h3-11,14H,1-2,12-13,15,23-24H2,(H,25,29).
What are the key properties of N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide?
N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide has a molecular weight of 391.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide is sourced from PubChem (CID 141221316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).