N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide

C17H17BrN3O2- — CID 53347852

IUPACN-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1NC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C17H17N3O2.BrH/c1-12(22-14-8-3-2-4-9-14)17(21)19-20-11-13-7-5-6-10-15(13)16(20)18;/h2-10,12,18H,11H2,1H3,(H,19,21);1H/p-1/b18-16+;
InChIKeyRZRKQXKVRYZPEI-HYNBPGMHSA-M
MW375.25 g/mol
LogP-0.67
Rot. Bonds4

About N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide

N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide (PubChem CID 53347852) has the molecular formula C17H17BrN3O2- and a molecular weight of 375.25 g/mol. Its IUPAC name is N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide.

Molecular Properties

Compound NameN-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide
PubChem CID53347852
Molecular FormulaC17H17BrN3O2-
Molecular Weight375.25 g/mol
Exact Mass374.05
IUPAC NameN-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide
SMILES[Br-].[H]/N=C1\c2ccccc2CN1NC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C17H17N3O2.BrH/c1-12(22-14-8-3-2-4-9-14)17(21)19-20-11-13-7-5-6-10-15(13)16(20)18;/h2-10,12,18H,11H2,1H3,(H,19,21);1H/p-1/b18-16+;
InChIKeyRZRKQXKVRYZPEI-HYNBPGMHSA-M
XLogP-0.67
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide?
The IUPAC name of N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide (CID 53347852) is N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide.
What is the SMILES notation for N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide?
The canonical SMILES for N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide is [Br-].[H]/N=C1\c2ccccc2CN1NC(=O)C(C)Oc1ccccc1.
What is the InChIKey of N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide?
The InChIKey is RZRKQXKVRYZPEI-HYNBPGMHSA-M. The full InChI is InChI=1S/C17H17N3O2.BrH/c1-12(22-14-8-3-2-4-9-14)17(21)19-20-11-13-7-5-6-10-15(13)16(20)18;/h2-10,12,18H,11H2,1H3,(H,19,21);1H/p-1/b18-16+;.
What are the key properties of N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide?
N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide has a molecular weight of 375.25 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imino-1H-isoindol-2-yl)-2-phenoxypropanamide bromide is sourced from PubChem (CID 53347852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).