hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate

C21H29N3O3 — CID 21246492

IUPAChexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate
SMILESCCCCCCOC(=O)/N=c1/cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C21H29N3O3/c1-3-5-7-11-15-27-21(25)23-18-16-20(26-14-6-4-2)24(22-17-18)19-12-9-8-10-13-19/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3/b23-18+
InChIKeyFIOVOZJIHIMQMX-PTGBLXJZSA-N
MW371.48 g/mol
LogP4.67
Rot. Bonds10

About hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate

hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate (PubChem CID 21246492) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate.

Molecular Properties

Compound Namehexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate
PubChem CID21246492
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namehexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate
SMILESCCCCCCOC(=O)/N=c1/cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C21H29N3O3/c1-3-5-7-11-15-27-21(25)23-18-16-20(26-14-6-4-2)24(22-17-18)19-12-9-8-10-13-19/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3/b23-18+
InChIKeyFIOVOZJIHIMQMX-PTGBLXJZSA-N
XLogP4.67
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
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 hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate?
The IUPAC name of hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate (CID 21246492) is hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate.
What is the SMILES notation for hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate?
The canonical SMILES for hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate is CCCCCCOC(=O)/N=c1/cnn(-c2ccccc2)c(OCCCC)c1.
What is the InChIKey of hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate?
The InChIKey is FIOVOZJIHIMQMX-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-5-7-11-15-27-21(25)23-18-16-20(26-14-6-4-2)24(22-17-18)19-12-9-8-10-13-19/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3/b23-18+.
What are the key properties of hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate?
hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (NE)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate is sourced from PubChem (CID 21246492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).