2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one

C20H23N3O2 — CID 15592103

IUPAC2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1NCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C20H23N3O2/c24-19-9-5-1-3-7-17(19)21-11-12-22-13-15-23(16-14-22)18-8-4-2-6-10-20(18)25/h1-10H,11-16H2,(H,21,24)
InChIKeyRGXFJLLDVSTRSD-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.64
Rot. Bonds5

About 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one

2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 15592103) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID15592103
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1NCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C20H23N3O2/c24-19-9-5-1-3-7-17(19)21-11-12-22-13-15-23(16-14-22)18-8-4-2-6-10-20(18)25/h1-10H,11-16H2,(H,21,24)
InChIKeyRGXFJLLDVSTRSD-UHFFFAOYSA-N
XLogP1.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one
CID 13008013
2-tert-butyl-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]pyridazin-3-one
CID 14726392
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-N,N-dimethylbenzamide
CID 22458090
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-fluoroaniline
CID 62573377
N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
3-chloro-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1H-pyridazin-6-one
CID 14726465
2-[2-(4-phenylpiperazin-1-yl)ethylamino]benzamide;phosphoric acid
CID 70588001
2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
2-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diamine
CID 22184577
2-phenyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911336
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 19599716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one (CID 15592103) is 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one is O=c1cccccc1NCCN1CCN(c2cccccc2=O)CC1.
What is the InChIKey of 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is RGXFJLLDVSTRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-19-9-5-1-3-7-17(19)21-11-12-22-13-15-23(16-14-22)18-8-4-2-6-10-20(18)25/h1-10H,11-16H2,(H,21,24).
What are the key properties of 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one?
2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 337.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).