N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline

C30H37N3 — CID 72549578

IUPACN,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
SMILESCCN(CC)c1ccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C30H37N3/c1-3-32(4-2)27-17-13-24(14-18-27)23-31-19-21-33(22-20-31)30-28-11-7-5-9-25(28)15-16-26-10-6-8-12-29(26)30/h5-14,17-18,30H,3-4,15-16,19-23H2,1-2H3
InChIKeyPOOWZFCDWKPPEB-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.54
Rot. Bonds6

About N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline

N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline (PubChem CID 72549578) has the molecular formula C30H37N3 and a molecular weight of 439.65 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
PubChem CID72549578
Molecular FormulaC30H37N3
Molecular Weight439.65 g/mol
Exact Mass439.30
IUPAC NameN,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
SMILESCCN(CC)c1ccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C30H37N3/c1-3-32(4-2)27-17-13-24(14-18-27)23-31-19-21-33(22-20-31)30-28-11-7-5-9-25(28)15-16-26-10-6-8-12-29(26)30/h5-14,17-18,30H,3-4,15-16,19-23H2,1-2H3
InChIKeyPOOWZFCDWKPPEB-UHFFFAOYSA-N
XLogP5.54
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline (CID 72549578) is N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline is CCN(CC)c1ccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline?
The InChIKey is POOWZFCDWKPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3/c1-3-32(4-2)27-17-13-24(14-18-27)23-31-19-21-33(22-20-31)30-28-11-7-5-9-25(28)15-16-26-10-6-8-12-29(26)30/h5-14,17-18,30H,3-4,15-16,19-23H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline?
N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline has a molecular weight of 439.65 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 72549578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).