N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C23H37N3O+2 — CID 11929378

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c1-19-8-6-12-22(20(19)2)24-23(27)18-26-16-14-25(15-17-26)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-11,19-20,22H,6,8,12-18H2,1-2H3,(H,24,27)/p+2/b11-7+/t19-,20+,22+/m0/s1
InChIKeyFEBABMQGDDMYEA-GJAYGDSISA-P
MW371.57 g/mol
LogP0.42
Rot. Bonds6

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 11929378) has the molecular formula C23H37N3O+2 and a molecular weight of 371.57 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID11929378
Molecular FormulaC23H37N3O+2
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c1-19-8-6-12-22(20(19)2)24-23(27)18-26-16-14-25(15-17-26)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-11,19-20,22H,6,8,12-18H2,1-2H3,(H,24,27)/p+2/b11-7+/t19-,20+,22+/m0/s1
InChIKeyFEBABMQGDDMYEA-GJAYGDSISA-P
XLogP0.42
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 124838816
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11930167
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 11929378) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is FEBABMQGDDMYEA-GJAYGDSISA-P. The full InChI is InChI=1S/C23H35N3O/c1-19-8-6-12-22(20(19)2)24-23(27)18-26-16-14-25(15-17-26)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-11,19-20,22H,6,8,12-18H2,1-2H3,(H,24,27)/p+2/b11-7+/t19-,20+,22+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 371.57 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 11929378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).