N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide

C24H26BrN3O2 — CID 163409419

IUPACN-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide
SMILESC=CC(=O)Nc1ccc(-c2c[n+](-c3ccccc3OC)c3n2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H25N3O2.BrH/c1-3-23(28)25-19-14-12-18(13-15-19)21-17-27(20-9-6-7-10-22(20)29-2)24-11-5-4-8-16-26(21)24;/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3;1H
InChIKeyNYTUOEJBJYZJAX-UHFFFAOYSA-N
MW468.40 g/mol
LogP1.30
Rot. Bonds5

About N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide

N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide (PubChem CID 163409419) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide.

Molecular Properties

Compound NameN-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide
PubChem CID163409419
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC NameN-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide
SMILESC=CC(=O)Nc1ccc(-c2c[n+](-c3ccccc3OC)c3n2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H25N3O2.BrH/c1-3-23(28)25-19-14-12-18(13-15-19)21-17-27(20-9-6-7-10-22(20)29-2)24-11-5-4-8-16-26(21)24;/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3;1H
InChIKeyNYTUOEJBJYZJAX-UHFFFAOYSA-N
XLogP1.30
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 163409462
3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 163409417
N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline
CID 162522207
2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide
CID 102552724
2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
CID 56728383
N-(2-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403508
methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
CID 24998206
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
CID 44661099
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide?
The IUPAC name of N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide (CID 163409419) is N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide.
What is the SMILES notation for N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide?
The canonical SMILES for N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide is C=CC(=O)Nc1ccc(-c2c[n+](-c3ccccc3OC)c3n2CCCCC3)cc1.[Br-].
What is the InChIKey of N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide?
The InChIKey is NYTUOEJBJYZJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.BrH/c1-3-23(28)25-19-14-12-18(13-15-19)21-17-27(20-9-6-7-10-22(20)29-2)24-11-5-4-8-16-26(21)24;/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3;1H.
What are the key properties of N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide?
N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide has a molecular weight of 468.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide is sourced from PubChem (CID 163409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).