N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide

C16H15ClN3O+ — CID 6862524

IUPACN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-15(11-14-7-3-1-4-8-14)12-18-19-16(21)13-20-9-5-2-6-10-20/h1-12H,13H2/p+1/b15-11+,18-12+
InChIKeyVQLSFBBVOMPTIZ-KFGDLTOCSA-O
MW300.77 g/mol
LogP2.36
Rot. Bonds5

About N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide

N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 6862524) has the molecular formula C16H15ClN3O+ and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID6862524
Molecular FormulaC16H15ClN3O+
Molecular Weight300.77 g/mol
Exact Mass300.09
IUPAC NameN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-15(11-14-7-3-1-4-8-14)12-18-19-16(21)13-20-9-5-2-6-10-20/h1-12H,13H2/p+1/b15-11+,18-12+
InChIKeyVQLSFBBVOMPTIZ-KFGDLTOCSA-O
XLogP2.36
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(4-methoxyphenoxy)acetamide
CID 9315920
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 3578448
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-hydroxybenzamide
CID 4587352
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-fluorobenzamide
CID 3883707
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-chloro-3-phenylprop-2-enylidene)hydrazinyl]benzamide
CID 84582854
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]thiophene-2-carboxamide
CID 6861718
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
CID 15703176
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 9025596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide (CID 6862524) is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)N/N=C/C(Cl)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is VQLSFBBVOMPTIZ-KFGDLTOCSA-O. The full InChI is InChI=1S/C16H14ClN3O/c17-15(11-14-7-3-1-4-8-14)12-18-19-16(21)13-20-9-5-2-6-10-20/h1-12H,13H2/p+1/b15-11+,18-12+.
What are the key properties of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide?
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 300.77 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 6862524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).