2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone

C21H29N3O — CID 142196595

IUPAC2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone
SMILESCC1CC=CC=C1CN(CC(=O)N1CCNCC1)Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-18-7-5-6-10-20(18)16-23(15-19-8-3-2-4-9-19)17-21(25)24-13-11-22-12-14-24/h2-6,8-10,18,22H,7,11-17H2,1H3
InChIKeyXAJJYKMNICVNPJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.44
Rot. Bonds6

About 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone

2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone (PubChem CID 142196595) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone
PubChem CID142196595
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone
SMILESCC1CC=CC=C1CN(CC(=O)N1CCNCC1)Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-18-7-5-6-10-20(18)16-23(15-19-8-3-2-4-9-19)17-21(25)24-13-11-22-12-14-24/h2-6,8-10,18,22H,7,11-17H2,1H3
InChIKeyXAJJYKMNICVNPJ-UHFFFAOYSA-N
XLogP2.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
1-(4-aminopiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 119374335
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
1-(4-benzoylpiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 78840764
3-[benzyl(2,2-dimethylpropyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981536
N-benzyl-N-ethyl-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide
CID 119915195
N-benzyl-N-(3-oxo-3-piperazin-1-ylpropyl)acetamide
CID 119400405
N-benzyl-2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934319
2-[methyl(2-phenylsulfanylethyl)amino]-1-piperazin-1-ylethanone
CID 61031966
3-[benzyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980299
2-amino-N-benzyl-N-[2-[naphthalen-2-ylmethyl-[2-[naphthalen-2-ylmethyl-(2-oxo-2-piperazin-1-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 59081958
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone (CID 142196595) is 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone is CC1CC=CC=C1CN(CC(=O)N1CCNCC1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone?
The InChIKey is XAJJYKMNICVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-18-7-5-6-10-20(18)16-23(15-19-8-3-2-4-9-19)17-21(25)24-13-11-22-12-14-24/h2-6,8-10,18,22H,7,11-17H2,1H3.
What are the key properties of 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone?
2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 339.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 142196595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).