2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide

C26H29BrIN3O4 — CID 67869419

IUPAC2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H
InChIKeyXDVAOAHSURRVEN-UHFFFAOYSA-N
MW654.34 g/mol
LogP1.60
Rot. Bonds11

About 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide

2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide (PubChem CID 67869419) has the molecular formula C26H29BrIN3O4 and a molecular weight of 654.34 g/mol. Its IUPAC name is 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide.

Molecular Properties

Compound Name2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
PubChem CID67869419
Molecular FormulaC26H29BrIN3O4
Molecular Weight654.34 g/mol
Exact Mass653.04
IUPAC Name2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H
InChIKeyXDVAOAHSURRVEN-UHFFFAOYSA-N
XLogP1.60
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
CID 67868615
3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate chloride
CID 22162966
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
CID 67869448
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 15101215
N-ethyl-4-(2-phenoxyethoxy)-N-phenylbenzamide
CID 4952665
3-bromo-N-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]benzamide
CID 51161234
N-[2-(N-acetyl-4-ethylanilino)ethyl]-3-phenoxypropanamide
CID 113058428
3-bromo-5-chloro-N-(3-phenoxypropyl)benzamide
CID 107952345
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
CID 70425950
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-3-phenoxypropanamide
CID 113062638

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The IUPAC name of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide (CID 67869419) is 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide.
What is the SMILES notation for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The canonical SMILES for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide is CCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-].
What is the InChIKey of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The InChIKey is XDVAOAHSURRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H.
What are the key properties of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide has a molecular weight of 654.34 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide is sourced from PubChem (CID 67869419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).