benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate

C21H27N2O3+ — CID 164745387

IUPACbenzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate
SMILES[2H]C([2H])([2H])[N+]1(Cc2ccc(OC)cc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N2O3/c1-23(16-18-8-10-20(25-2)11-9-18)14-12-22(13-15-23)21(24)26-17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/q+1/i1D3
InChIKeyHXHSAWIZHXKBFI-FIBGUPNXSA-N
MW358.48 g/mol
LogP3.29
Rot. Bonds6

About benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate

benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate (PubChem CID 164745387) has the molecular formula C21H27N2O3+ and a molecular weight of 358.48 g/mol. Its IUPAC name is benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate
PubChem CID164745387
Molecular FormulaC21H27N2O3+
Molecular Weight358.48 g/mol
Exact Mass358.22
IUPAC Namebenzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate
SMILES[2H]C([2H])([2H])[N+]1(Cc2ccc(OC)cc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N2O3/c1-23(16-18-8-10-20(25-2)11-9-18)14-12-22(13-15-23)21(24)26-17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/q+1/i1D3
InChIKeyHXHSAWIZHXKBFI-FIBGUPNXSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
benzyl 4-(5-methoxy-2-methylindole-1-carbonyl)piperazine-1-carboxylate
CID 71733013
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
CID 90350135
CID 90350135

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate?
The IUPAC name of benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate (CID 164745387) is benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate is [2H]C([2H])([2H])[N+]1(Cc2ccc(OC)cc2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate?
The InChIKey is HXHSAWIZHXKBFI-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H27N2O3/c1-23(16-18-8-10-20(25-2)11-9-18)14-12-22(13-15-23)21(24)26-17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/q+1/i1D3.
What are the key properties of benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate?
benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 164745387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).