(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone

C18H29N3O2+2 — CID 3318454

IUPAC(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-16)18(22)15-4-3-5-17(14-15)23-2/h3-5,14,16H,6-13H2,1-2H3/p+2
InChIKeyZGMWMLINXUJSIA-UHFFFAOYSA-P
MW319.45 g/mol
LogP-1.29
Rot. Bonds3

About (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone

(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone (PubChem CID 3318454) has the molecular formula C18H29N3O2+2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
PubChem CID3318454
Molecular FormulaC18H29N3O2+2
Molecular Weight319.45 g/mol
Exact Mass319.22
IUPAC Name(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-16)18(22)15-4-3-5-17(14-15)23-2/h3-5,14,16H,6-13H2,1-2H3/p+2
InChIKeyZGMWMLINXUJSIA-UHFFFAOYSA-P
XLogP-1.29
TPSA38.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 7344322
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 5185117
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 134794616

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone (CID 3318454) is (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone?
The InChIKey is ZGMWMLINXUJSIA-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H27N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-16)18(22)15-4-3-5-17(14-15)23-2/h3-5,14,16H,6-13H2,1-2H3/p+2.
What are the key properties of (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone?
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone has a molecular weight of 319.45 g/mol, XLogP of -1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 3318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).