N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C23H30ClN3O+2 — CID 8621564

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-25(18-21-9-5-11-22(24)17-21)23(28)19-27-15-13-26(14-16-27)12-6-10-20-7-3-2-4-8-20/h2-11,17H,12-16,18-19H2,1H3/p+2/b10-6+
InChIKeyNTKSSKKBAFSFDC-UXBLZVDNSA-P
MW399.97 g/mol
LogP0.80
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8621564) has the molecular formula C23H30ClN3O+2 and a molecular weight of 399.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8621564
Molecular FormulaC23H30ClN3O+2
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-25(18-21-9-5-11-22(24)17-21)23(28)19-27-15-13-26(14-16-27)12-6-10-20-7-3-2-4-8-20/h2-11,17H,12-16,18-19H2,1H3/p+2/b10-6+
InChIKeyNTKSSKKBAFSFDC-UXBLZVDNSA-P
XLogP0.80
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621538
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544276
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(E)-N-[(3-hydroxyphenyl)methyl]-N-methyl-5-phenylpent-4-enamide
CID 75407643
N-[(3-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 112792374
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
2-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 61117260
4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]prop-1-enyl]-N,N-dimethylaniline
CID 7440950

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8621564) is N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is CN(Cc1cccc(Cl)c1)C(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is NTKSSKKBAFSFDC-UXBLZVDNSA-P. The full InChI is InChI=1S/C23H28ClN3O/c1-25(18-21-9-5-11-22(24)17-21)23(28)19-27-15-13-26(14-16-27)12-6-10-20-7-3-2-4-8-20/h2-11,17H,12-16,18-19H2,1H3/p+2/b10-6+.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 399.97 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8621564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).