2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C19H26N2O3 — CID 128655826

IUPAC2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CN(CCO)CCN1C(=O)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C19H26N2O3/c1-14-13-20(10-11-22)8-9-21(14)19(24)16-6-7-17-15(12-16)4-2-3-5-18(17)23/h6-7,12,14,22H,2-5,8-11,13H2,1H3
InChIKeySEVXAZBJXSSGFP-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.73
Rot. Bonds3

About 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 128655826) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID128655826
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CN(CCO)CCN1C(=O)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C19H26N2O3/c1-14-13-20(10-11-22)8-9-21(14)19(24)16-6-7-17-15(12-16)4-2-3-5-18(17)23/h6-7,12,14,22H,2-5,8-11,13H2,1H3
InChIKeySEVXAZBJXSSGFP-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 128655826) is 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CC1CN(CCO)CCN1C(=O)c1ccc2c(c1)CCCCC2=O.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is SEVXAZBJXSSGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-13-20(10-11-22)8-9-21(14)19(24)16-6-7-17-15(12-16)4-2-3-5-18(17)23/h6-7,12,14,22H,2-5,8-11,13H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 330.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-2-methylpiperazine-1-carbonyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 128655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).