1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone

C19H21N3O — CID 174657242

IUPAC1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3c4cccc3-4)cc2)CC1
InChIInChI=1S/C19H21N3O/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)13-20-19-17-3-2-4-18(17)19/h2-8,20H,9-13H2,1H3
InChIKeyPCBBGIDBBMZRFN-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 174657242) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID174657242
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3c4cccc3-4)cc2)CC1
InChIInChI=1S/C19H21N3O/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)13-20-19-17-3-2-4-18(17)19/h2-8,20H,9-13H2,1H3
InChIKeyPCBBGIDBBMZRFN-UHFFFAOYSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
1-[4-[4-[(3-bromophenyl)methylamino]phenyl]piperazin-1-yl]ethanone
CID 4736689
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
1-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
CID 164835750
1-[4-[4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 43284244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone (CID 174657242) is 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3c4cccc3-4)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is PCBBGIDBBMZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)13-20-19-17-3-2-4-18(17)19/h2-8,20H,9-13H2,1H3.
What are the key properties of 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 307.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174657242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).