N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C25H30ClN3O2 — CID 44663216

IUPACN-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Cl-]
InChIInChI=1S/C25H29N3O2.ClH/c1-3-4-6-19-8-12-21(13-9-19)26-24(29)18-27-17-23(28-16-5-7-25(27)28)20-10-14-22(30-2)15-11-20;/h8-15,17H,3-7,16,18H2,1-2H3;1H
InChIKeyMHEBQSNFURXQAS-UHFFFAOYSA-N
MW439.99 g/mol
LogP1.38
Rot. Bonds8

About N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44663216) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID44663216
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Cl-]
InChIInChI=1S/C25H29N3O2.ClH/c1-3-4-6-19-8-12-21(13-9-19)26-24(29)18-27-17-23(28-16-5-7-25(27)28)20-10-14-22(30-2)15-11-20;/h8-15,17H,3-7,16,18H2,1-2H3;1H
InChIKeyMHEBQSNFURXQAS-UHFFFAOYSA-N
XLogP1.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1395730
N-(3-acetylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661776
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1400092
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1398967
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1397853
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 2326863
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758
N-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666376
[2-(4-butylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658341

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44663216) is N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Cl-].
What is the InChIKey of N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is MHEBQSNFURXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.ClH/c1-3-4-6-19-8-12-21(13-9-19)26-24(29)18-27-17-23(28-16-5-7-25(27)28)20-10-14-22(30-2)15-11-20;/h8-15,17H,3-7,16,18H2,1-2H3;1H.
What are the key properties of N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 439.99 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44663216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).