[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C23H40N4O+2 — CID 7317068

IUPAC[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCCN(CC)c1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](CC)CC3)CC2)cc1
InChIInChI=1S/C23H38N4O/c1-4-24-15-17-27(18-16-24)23(28)21-11-13-25(14-12-21)19-20-7-9-22(10-8-20)26(5-2)6-3/h7-10,21H,4-6,11-19H2,1-3H3/p+2
InChIKeySPEQATPJICEGEO-UHFFFAOYSA-P
MW388.60 g/mol
LogP0.07
Rot. Bonds7

About [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7317068) has the molecular formula C23H40N4O+2 and a molecular weight of 388.60 g/mol. Its IUPAC name is [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7317068
Molecular FormulaC23H40N4O+2
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCCN(CC)c1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](CC)CC3)CC2)cc1
InChIInChI=1S/C23H38N4O/c1-4-24-15-17-27(18-16-24)23(28)21-11-13-25(14-12-21)19-20-7-9-22(10-8-20)26(5-2)6-3/h7-10,21H,4-6,11-19H2,1-3H3/p+2
InChIKeySPEQATPJICEGEO-UHFFFAOYSA-P
XLogP0.07
TPSA32.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7316782
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
cyclohexyl-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7371550
cyclobutyl-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078868
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
(4-ethylpiperazin-4-ium-1-yl)-[4-(morpholin-4-ium-4-ylmethyl)phenyl]methanone
CID 7368546
1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide
CID 6966405
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 6977914
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7317068) is [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CCN(CC)c1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](CC)CC3)CC2)cc1.
What is the InChIKey of [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is SPEQATPJICEGEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H38N4O/c1-4-24-15-17-27(18-16-24)23(28)21-11-13-25(14-12-21)19-20-7-9-22(10-8-20)26(5-2)6-3/h7-10,21H,4-6,11-19H2,1-3H3/p+2.
What are the key properties of [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 388.60 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7317068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).