[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate

C21H27N3O2 — CID 19918393

IUPAC[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate
SMILESCCCCCCCCNC(=O)O/N=C(/c1ccccc1)c1ccccn1
InChIInChI=1S/C21H27N3O2/c1-2-3-4-5-6-11-17-23-21(25)26-24-20(18-13-8-7-9-14-18)19-15-10-12-16-22-19/h7-10,12-16H,2-6,11,17H2,1H3,(H,23,25)/b24-20-
InChIKeyYWLHOOLNUBNINK-GFMRDNFCSA-N
MW353.47 g/mol
LogP4.92
Rot. Bonds10

About [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate

[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate (PubChem CID 19918393) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate.

Molecular Properties

Compound Name[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate
PubChem CID19918393
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate
SMILESCCCCCCCCNC(=O)O/N=C(/c1ccccc1)c1ccccn1
InChIInChI=1S/C21H27N3O2/c1-2-3-4-5-6-11-17-23-21(25)26-24-20(18-13-8-7-9-14-18)19-15-10-12-16-22-19/h7-10,12-16H,2-6,11,17H2,1H3,(H,23,25)/b24-20-
InChIKeyYWLHOOLNUBNINK-GFMRDNFCSA-N
XLogP4.92
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate
CID 10084390
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
(E)-N-butoxy-1-phenyl-1-pyridazin-3-ylmethanimine
CID 10753511
N,N-diethyl-2-[[phenyl(pyridin-2-yl)methylidene]amino]oxyethanamine
CID 26478
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
3,4,5-triethoxy-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4059850

Frequently Asked Questions

What is the IUPAC name of [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate?
The IUPAC name of [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate (CID 19918393) is [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate.
What is the SMILES notation for [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate?
The canonical SMILES for [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate is CCCCCCCCNC(=O)O/N=C(/c1ccccc1)c1ccccn1.
What is the InChIKey of [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate?
The InChIKey is YWLHOOLNUBNINK-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-4-5-6-11-17-23-21(25)26-24-20(18-13-8-7-9-14-18)19-15-10-12-16-22-19/h7-10,12-16H,2-6,11,17H2,1H3,(H,23,25)/b24-20-.
What are the key properties of [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate?
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate has a molecular weight of 353.47 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate is sourced from PubChem (CID 19918393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).