N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine

C24H30N4 — CID 152772913

IUPACN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine
SMILESc1ccc(N2CCN(CC/N=C3\CC4c5ccccc5CCC4N3)CC2)cc1
InChIInChI=1S/C24H30N4/c1-2-7-20(8-3-1)28-16-14-27(15-17-28)13-12-25-24-18-22-21-9-5-4-6-19(21)10-11-23(22)26-24/h1-9,22-23H,10-18H2,(H,25,26)
InChIKeyQQOOMURYEUKGJE-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.30
Rot. Bonds4

About N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine (PubChem CID 152772913) has the molecular formula C24H30N4 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine
PubChem CID152772913
Molecular FormulaC24H30N4
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine
SMILESc1ccc(N2CCN(CC/N=C3\CC4c5ccccc5CCC4N3)CC2)cc1
InChIInChI=1S/C24H30N4/c1-2-7-20(8-3-1)28-16-14-27(15-17-28)13-12-25-24-18-22-21-9-5-4-6-19(21)10-11-23(22)26-24/h1-9,22-23H,10-18H2,(H,25,26)
InChIKeyQQOOMURYEUKGJE-UHFFFAOYSA-N
XLogP3.30
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-phenylpiperazine
CID 67806462
ethane;N-[2-(4-phenylpiperazin-1-yl)ethyl]methanimine
CID 91214897
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357
1-phenyl-4-(2-piperidin-2-ylethyl)piperazine
CID 43149880
(2S,5R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1,5-diphenylpyrrolidine
CID 102174726
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-1-yl)propyl]piperazine
CID 22029328
1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione
CID 21389701
N'-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268287
4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexan-1-amine
CID 10684726
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine (CID 152772913) is N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine is c1ccc(N2CCN(CC/N=C3\CC4c5ccccc5CCC4N3)CC2)cc1.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine?
The InChIKey is QQOOMURYEUKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4/c1-2-7-20(8-3-1)28-16-14-27(15-17-28)13-12-25-24-18-22-21-9-5-4-6-19(21)10-11-23(22)26-24/h1-9,22-23H,10-18H2,(H,25,26).
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine?
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine has a molecular weight of 374.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine is sourced from PubChem (CID 152772913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).