N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide

C27H32N4O2 — CID 43992265

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c1C
InChIInChI=1S/C27H32N4O2/c1-19-9-8-10-25(20(19)2)33-21(3)27(32)28-23-13-11-22(12-14-23)24-15-16-26(30-29-24)31-17-6-4-5-7-18-31/h8-16,21H,4-7,17-18H2,1-3H3,(H,28,32)
InChIKeyDLAFFKYFFYWIET-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide (PubChem CID 43992265) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide
PubChem CID43992265
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c1C
InChIInChI=1S/C27H32N4O2/c1-19-9-8-10-25(20(19)2)33-21(3)27(32)28-23-13-11-22(12-14-23)24-15-16-26(30-29-24)31-17-6-4-5-7-18-31/h8-16,21H,4-7,17-18H2,1-3H3,(H,28,32)
InChIKeyDLAFFKYFFYWIET-UHFFFAOYSA-N
XLogP5.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dimethylphenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992490
2-(2,3-dimethylphenoxy)-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]propanamide
CID 43991945
2-(4-methoxyphenoxy)-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]propanamide
CID 43992664
N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 43992532
2-(3,4-dimethylphenoxy)-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]propanamide
CID 43991672
1-(2,6-dimethoxyphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992738
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925563
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925558
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 43992652
2-(4-chloro-3-methylphenoxy)-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]propanamide
CID 43991674
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide (CID 43992265) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide is Cc1cccc(OC(C)C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c1C.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide?
The InChIKey is DLAFFKYFFYWIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-9-8-10-25(20(19)2)33-21(3)27(32)28-23-13-11-22(12-14-23)24-15-16-26(30-29-24)31-17-6-4-5-7-18-31/h8-16,21H,4-7,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide has a molecular weight of 444.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 43992265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).