N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

C23H30ClN3O2+2 — CID 9127155

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2/c1-17(19-3-5-21(24)6-4-19)25-23(28)16-27-11-9-26(10-12-27)15-18-2-7-22-20(14-18)8-13-29-22/h2-7,14,17H,8-13,15-16H2,1H3,(H,25,28)/p+2/t17-/m1/s1
InChIKeyJZQCESLTPCSYLY-QGZVFWFLSA-P
MW415.97 g/mol
LogP0.44
Rot. Bonds6

About N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9127155) has the molecular formula C23H30ClN3O2+2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID9127155
Molecular FormulaC23H30ClN3O2+2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2/c1-17(19-3-5-21(24)6-4-19)25-23(28)16-27-11-9-26(10-12-27)15-18-2-7-22-20(14-18)8-13-29-22/h2-7,14,17H,8-13,15-16H2,1H3,(H,25,28)/p+2/t17-/m1/s1
InChIKeyJZQCESLTPCSYLY-QGZVFWFLSA-P
XLogP0.44
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9127329
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 134036096
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 9127155) is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is C[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JZQCESLTPCSYLY-QGZVFWFLSA-P. The full InChI is InChI=1S/C23H28ClN3O2/c1-17(19-3-5-21(24)6-4-19)25-23(28)16-27-11-9-26(10-12-27)15-18-2-7-22-20(14-18)8-13-29-22/h2-7,14,17H,8-13,15-16H2,1H3,(H,25,28)/p+2/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 415.97 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9127155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).