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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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).