[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C18H21N3O3 — CID 28811034

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C18H21N3O3/c1-24-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)18(22)17-7-2-3-8-21(17)23/h2-8,13H,9-12,14H2,1H3
InChIKeyPZJZEPFROCVXAE-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.29
Rot. Bonds4

About [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 28811034) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID28811034
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C18H21N3O3/c1-24-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)18(22)17-7-2-3-8-21(17)23/h2-8,13H,9-12,14H2,1H3
InChIKeyPZJZEPFROCVXAE-UHFFFAOYSA-N
XLogP1.29
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 87631692
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
[2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19323262
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 28811034) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is COc1cccc(CN2CCN(C(=O)c3cccc[n+]3[O-])CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is PZJZEPFROCVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)18(22)17-7-2-3-8-21(17)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 28811034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).