N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide

C21H27N3O2 — CID 21246510

IUPACN-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide
SMILESC=CC(=O)/N=c1\cnn(-c2ccccc2)c(OCCCCCCCC)c1
InChIInChI=1S/C21H27N3O2/c1-3-5-6-7-8-12-15-26-21-16-18(23-20(25)4-2)17-22-24(21)19-13-10-9-11-14-19/h4,9-11,13-14,16-17H,2-3,5-8,12,15H2,1H3/b23-18-
InChIKeyZDXAMMSPXRDABD-NKFKGCMQSA-N
MW353.47 g/mol
LogP4.22
Rot. Bonds10

About N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide

N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide (PubChem CID 21246510) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide.

Molecular Properties

Compound NameN-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide
PubChem CID21246510
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide
SMILESC=CC(=O)/N=c1\cnn(-c2ccccc2)c(OCCCCCCCC)c1
InChIInChI=1S/C21H27N3O2/c1-3-5-6-7-8-12-15-26-21-16-18(23-20(25)4-2)17-22-24(21)19-13-10-9-11-14-19/h4,9-11,13-14,16-17H,2-3,5-8,12,15H2,1H3/b23-18-
InChIKeyZDXAMMSPXRDABD-NKFKGCMQSA-N
XLogP4.22
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-octoxy-1-phenylpyridazin-4-ylidene)acetamide
CID 21246432
2,2-dimethyl-N-(6-octoxy-1-phenylpyridazin-4-ylidene)propanamide
CID 21246514
pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate
CID 70393050
(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea
CID 21246392
N-(6-pentoxy-1-phenylpyridazin-4-ylidene)cyclopentanecarboxamide
CID 21246280
1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea
CID 54231979
(3,5-dimethoxyphenyl) N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate
CID 54242410
(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea
CID 21246332
N,N-dimethyl-5-pentoxy-1-phenylpyrazole-3-carboxamide
CID 3043183
N-(1-phenylpyridazin-4-ylidene)prop-2-enamide
CID 21246433
1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
CID 173419000
6-butoxy-N-[2-[(2-methylpropan-2-yl)oxy]oxan-2-yl]-1-phenylpyridazin-4-imine
CID 70393638

Frequently Asked Questions

What is the IUPAC name of N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide?
The IUPAC name of N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide (CID 21246510) is N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide.
What is the SMILES notation for N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide?
The canonical SMILES for N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide is C=CC(=O)/N=c1\cnn(-c2ccccc2)c(OCCCCCCCC)c1.
What is the InChIKey of N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide?
The InChIKey is ZDXAMMSPXRDABD-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-5-6-7-8-12-15-26-21-16-18(23-20(25)4-2)17-22-24(21)19-13-10-9-11-14-19/h4,9-11,13-14,16-17H,2-3,5-8,12,15H2,1H3/b23-18-.
What are the key properties of N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide?
N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide has a molecular weight of 353.47 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide is sourced from PubChem (CID 21246510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).