[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate

C17H18N3O3+ — CID 4506218

IUPAC[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NNC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-13(15-6-8-16(9-7-15)23-14(2)21)18-19-17(22)12-20-10-4-3-5-11-20/h3-11H,12H2,1-2H3/p+1
InChIKeyCNSWZCVYVDRBBC-UHFFFAOYSA-O
MW312.35 g/mol
LogP1.44
Rot. Bonds5

About [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate

[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate (PubChem CID 4506218) has the molecular formula C17H18N3O3+ and a molecular weight of 312.35 g/mol. Its IUPAC name is [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
PubChem CID4506218
Molecular FormulaC17H18N3O3+
Molecular Weight312.35 g/mol
Exact Mass312.13
IUPAC Name[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NNC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-13(15-6-8-16(9-7-15)23-14(2)21)18-19-17(22)12-20-10-4-3-5-11-20/h3-11H,12H2,1-2H3/p+1
InChIKeyCNSWZCVYVDRBBC-UHFFFAOYSA-O
XLogP1.44
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6132667
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506053
[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6370683
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136762982
N-[1-(2-chlorophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506221
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
N-[(Z)-1-(4-ethylphenyl)ethylideneamino]-2-phenylacetamide
CID 6343025
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
2-cyano-N-[1-(4-phenoxyphenyl)ethylideneamino]acetamide
CID 5171584
2-phenoxy-N-(1-phenylethylideneamino)acetamide
CID 3448907
2-(4-ethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 905266

Frequently Asked Questions

What is the IUPAC name of [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate (CID 4506218) is [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)=NNC(=O)C[n+]2ccccc2)cc1.
What is the InChIKey of [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate?
The InChIKey is CNSWZCVYVDRBBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O3/c1-13(15-6-8-16(9-7-15)23-14(2)21)18-19-17(22)12-20-10-4-3-5-11-20/h3-11H,12H2,1-2H3/p+1.
What are the key properties of [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate?
[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate has a molecular weight of 312.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate is sourced from PubChem (CID 4506218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).