2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene

C27H36ClN3 — CID 123215854

IUPAC2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene
SMILESCCC1C=C2C(N3CCNCC3)=CCC(C)C=C(c3ccccc3Cl)N2C=CCC1C
InChIInChI=1S/C27H36ClN3/c1-4-22-19-27-25(30-16-13-29-14-17-30)12-11-20(2)18-26(23-9-5-6-10-24(23)28)31(27)15-7-8-21(22)3/h5-7,9-10,12,15,18-22,29H,4,8,11,13-14,16-17H2,1-3H3
InChIKeyHLJHMYDBKYIPJQ-UHFFFAOYSA-N
MW438.06 g/mol
LogP6.28
Rot. Bonds3

About 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene

2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene (PubChem CID 123215854) has the molecular formula C27H36ClN3 and a molecular weight of 438.06 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene.

Molecular Properties

Compound Name2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene
PubChem CID123215854
Molecular FormulaC27H36ClN3
Molecular Weight438.06 g/mol
Exact Mass437.26
IUPAC Name2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene
SMILESCCC1C=C2C(N3CCNCC3)=CCC(C)C=C(c3ccccc3Cl)N2C=CCC1C
InChIInChI=1S/C27H36ClN3/c1-4-22-19-27-25(30-16-13-29-14-17-30)12-11-20(2)18-26(23-9-5-6-10-24(23)28)31(27)15-7-8-21(22)3/h5-7,9-10,12,15,18-22,29H,4,8,11,13-14,16-17H2,1-3H3
InChIKeyHLJHMYDBKYIPJQ-UHFFFAOYSA-N
XLogP6.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.06
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
1-(2-Chloro-benzyl)-piperazine hydrochloride
CID 16809325
1-((2-Chloro-6-fluorophenyl)methyl)piperazine
CID 735737
(3-{4-[3-(4-Chloro-benzylamino)-propyl]-piperazin-1-yl}-propyl)-diisobutyl-amine
CID 11690672
N-[(3-chlorophenyl)methyl]-1-[2-(methylamino)ethyl]piperidin-4-amine
CID 137656269
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 155517575
N-benzyl-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155539331
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]methanamine
CID 155545540
N-[(2-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155547373
(1-(2-Chlorobenzyl)piperidin-4-yl)methanamine
CID 2236109
1-[(2-Chlorophenyl)(phenyl)methyl]piperazine
CID 5234748

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene?
The IUPAC name of 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene (CID 123215854) is 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene.
What is the SMILES notation for 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene?
The canonical SMILES for 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene is CCC1C=C2C(N3CCNCC3)=CCC(C)C=C(c3ccccc3Cl)N2C=CCC1C.
What is the InChIKey of 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene?
The InChIKey is HLJHMYDBKYIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3/c1-4-22-19-27-25(30-16-13-29-14-17-30)12-11-20(2)18-26(23-9-5-6-10-24(23)28)31(27)15-7-8-21(22)3/h5-7,9-10,12,15,18-22,29H,4,8,11,13-14,16-17H2,1-3H3.
What are the key properties of 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene?
2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene has a molecular weight of 438.06 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-10-ethyl-4,11-dimethyl-7-piperazin-1-yl-1-azabicyclo[6.6.0]tetradeca-2,6,8,13-tetraene is sourced from PubChem (CID 123215854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).