2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide

C21H29N3O — CID 139542624

IUPAC2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(Cc2ccc(CCC3=CCCC=C3)cc2)CC1
InChIInChI=1S/C21H29N3O/c22-21(25)17-24-14-12-23(13-15-24)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h2,4-5,8-11H,1,3,6-7,12-17H2,(H2,22,25)
InChIKeyNHOIJSQVUPICCF-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide

2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 139542624) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID139542624
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(Cc2ccc(CCC3=CCCC=C3)cc2)CC1
InChIInChI=1S/C21H29N3O/c22-21(25)17-24-14-12-23(13-15-24)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h2,4-5,8-11H,1,3,6-7,12-17H2,(H2,22,25)
InChIKeyNHOIJSQVUPICCF-UHFFFAOYSA-N
XLogP2.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
CID 156826779
CID 156826779
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011934
3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide
CID 143411638
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 30750718
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 139542624) is 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide is NC(=O)CN1CCN(Cc2ccc(CCC3=CCCC=C3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is NHOIJSQVUPICCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c22-21(25)17-24-14-12-23(13-15-24)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h2,4-5,8-11H,1,3,6-7,12-17H2,(H2,22,25).
What are the key properties of 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide?
2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 339.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 139542624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).