[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone

C19H30N3O2+ — CID 4921693

IUPAC[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C19H29N3O2/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3/p+1
InChIKeyHEPKHPHLTVGJQL-UHFFFAOYSA-O
MW332.47 g/mol
LogP0.26
Rot. Bonds4

About [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4921693) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4921693
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C19H29N3O2/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3/p+1
InChIKeyHEPKHPHLTVGJQL-UHFFFAOYSA-O
XLogP0.26
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 4921693) is [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HEPKHPHLTVGJQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3/p+1.
What are the key properties of [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 332.47 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4921693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).