N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

C21H29N4O2+ — CID 3432245

IUPACN-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCC[NH+]1CCCCCC1
InChIInChI=1S/C21H28N4O2/c26-20(22-13-17-24-14-6-1-2-7-15-24)12-16-25-21(27)11-10-19(23-25)18-8-4-3-5-9-18/h3-5,8-11H,1-2,6-7,12-17H2,(H,22,26)/p+1
InChIKeyXELNVLPWJKPIRF-UHFFFAOYSA-O
MW369.49 g/mol
LogP0.88
Rot. Bonds7

About N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (PubChem CID 3432245) has the molecular formula C21H29N4O2+ and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
PubChem CID3432245
Molecular FormulaC21H29N4O2+
Molecular Weight369.49 g/mol
Exact Mass369.23
IUPAC NameN-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCC[NH+]1CCCCCC1
InChIInChI=1S/C21H28N4O2/c26-20(22-13-17-24-14-6-1-2-7-15-24)12-16-25-21(27)11-10-19(23-25)18-8-4-3-5-9-18/h3-5,8-11H,1-2,6-7,12-17H2,(H,22,26)/p+1
InChIKeyXELNVLPWJKPIRF-UHFFFAOYSA-O
XLogP0.88
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]propanamide
CID 2810676
2-(2-Oxo-2-piperidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 5057198
1-benzyl-N-cycloheptyl-6-oxopyridazine-3-carboxamide
CID 2579680
N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 5099386
N-butyl-3-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)propanamide
CID 15992445
2-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)-N-phenethylacetamide
CID 5070704
5-Methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
CID 66510155
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3235823
N-[2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 3236319
N-allyl-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3236540
N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3237431
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3237638

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (CID 3432245) is N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The canonical SMILES for N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is O=C(CCn1nc(-c2ccccc2)ccc1=O)NCC[NH+]1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The InChIKey is XELNVLPWJKPIRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O2/c26-20(22-13-17-24-14-6-1-2-7-15-24)12-16-25-21(27)11-10-19(23-25)18-8-4-3-5-9-18/h3-5,8-11H,1-2,6-7,12-17H2,(H,22,26)/p+1.
What are the key properties of N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide has a molecular weight of 369.49 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is sourced from PubChem (CID 3432245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).