[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium

C23H41N3O3+2 — CID 7323464

IUPAC[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)cc1OC
InChIInChI=1S/C23H39N3O3/c1-7-29-20-9-8-18(14-21(20)28-6)15-26-12-10-19(11-13-26)22(27)24-16-23(2,3)17-25(4)5/h8-9,14,19H,7,10-13,15-17H2,1-6H3,(H,24,27)/p+2
InChIKeyYLZKDRQKQWCSAV-UHFFFAOYSA-P
MW407.60 g/mol
LogP0.18
Rot. Bonds10

About [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium

[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium (PubChem CID 7323464) has the molecular formula C23H41N3O3+2 and a molecular weight of 407.60 g/mol. Its IUPAC name is [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
PubChem CID7323464
Molecular FormulaC23H41N3O3+2
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Name[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)cc1OC
InChIInChI=1S/C23H39N3O3/c1-7-29-20-9-8-18(14-21(20)28-6)15-26-12-10-19(11-13-26)22(27)24-16-23(2,3)17-25(4)5/h8-9,14,19H,7,10-13,15-17H2,1-6H3,(H,24,27)/p+2
InChIKeyYLZKDRQKQWCSAV-UHFFFAOYSA-P
XLogP0.18
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium with MolForge

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7303839
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125
1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7301168
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-[(4-ethoxy-3-methoxyphenyl)methyl]-8-oxobicyclo[3.2.1]octane-3-carboxamide
CID 102560240
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8694855
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46470684
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The IUPAC name of [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium (CID 7323464) is [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium.
What is the SMILES notation for [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The canonical SMILES for [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium is CCOc1ccc(C[NH+]2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)cc1OC.
What is the InChIKey of [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The InChIKey is YLZKDRQKQWCSAV-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H39N3O3/c1-7-29-20-9-8-18(14-21(20)28-6)15-26-12-10-19(11-13-26)22(27)24-16-23(2,3)17-25(4)5/h8-9,14,19H,7,10-13,15-17H2,1-6H3,(H,24,27)/p+2.
What are the key properties of [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium has a molecular weight of 407.60 g/mol, XLogP of 0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium is sourced from PubChem (CID 7323464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).