ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate

C16H24N3O4+ — CID 8587066

IUPACethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C16H23N3O4/c1-3-23-16(21)17-15(20)12-18-8-10-19(11-9-18)13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,17,20,21)/p+1
InChIKeyQFVUITLHQZTQRQ-UHFFFAOYSA-O
MW322.39 g/mol
LogP-0.33
Rot. Bonds5

About ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate

ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate (PubChem CID 8587066) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
PubChem CID8587066
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Nameethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C16H23N3O4/c1-3-23-16(21)17-15(20)12-18-8-10-19(11-9-18)13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,17,20,21)/p+1
InChIKeyQFVUITLHQZTQRQ-UHFFFAOYSA-O
XLogP-0.33
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587029
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
N,N-diethyl-4-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 8587287
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate (CID 8587066) is ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate is CCOC(=O)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate?
The InChIKey is QFVUITLHQZTQRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-3-23-16(21)17-15(20)12-18-8-10-19(11-9-18)13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,17,20,21)/p+1.
What are the key properties of ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate?
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate has a molecular weight of 322.39 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate is sourced from PubChem (CID 8587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).