N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

C22H27N3 — CID 3044277

IUPACN-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCCNC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C22H27N3/c1-3-23-22-18-9-5-4-8-17(18)16-21(19-10-6-7-11-20(19)22)25-14-12-24(2)13-15-25/h4-11,16,22-23H,3,12-15H2,1-2H3
InChIKeyQXDXJSQKMFVHGV-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.44
Rot. Bonds3

About N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (PubChem CID 3044277) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.

Molecular Properties

Compound NameN-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
PubChem CID3044277
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC NameN-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCCNC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C22H27N3/c1-3-23-22-18-9-5-4-8-17(18)16-21(19-10-6-7-11-20(19)22)25-14-12-24(2)13-15-25/h4-11,16,22-23H,3,12-15H2,1-2H3
InChIKeyQXDXJSQKMFVHGV-UHFFFAOYSA-N
XLogP3.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The IUPAC name of N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (CID 3044277) is N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.
What is the SMILES notation for N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The canonical SMILES for N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is CCNC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The InChIKey is QXDXJSQKMFVHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-3-23-22-18-9-5-4-8-17(18)16-21(19-10-6-7-11-20(19)22)25-14-12-24(2)13-15-25/h4-11,16,22-23H,3,12-15H2,1-2H3.
What are the key properties of N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine has a molecular weight of 333.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is sourced from PubChem (CID 3044277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).