N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

C22H30N4O2 — CID 3241002

IUPACN-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H30N4O2/c27-21(23-14-8-17-25-15-6-1-2-7-16-25)13-18-26-22(28)12-11-20(24-26)19-9-4-3-5-10-19/h3-5,9-12H,1-2,6-8,13-18H2,(H,23,27)
InChIKeyYWNLIEFWLXLJFD-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.68
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (PubChem CID 3241002) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
PubChem CID3241002
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H30N4O2/c27-21(23-14-8-17-25-15-6-1-2-7-16-25)13-18-26-22(28)12-11-20(24-26)19-9-4-3-5-10-19/h3-5,9-12H,1-2,6-8,13-18H2,(H,23,27)
InChIKeyYWNLIEFWLXLJFD-UHFFFAOYSA-N
XLogP2.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (CID 3241002) is N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The InChIKey is YWNLIEFWLXLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c27-21(23-14-8-17-25-15-6-1-2-7-16-25)13-18-26-22(28)12-11-20(24-26)19-9-4-3-5-10-19/h3-5,9-12H,1-2,6-8,13-18H2,(H,23,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide has a molecular weight of 382.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is sourced from PubChem (CID 3241002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).