N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline

C36H39FN2O — CID 70894684

IUPACN-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline
SMILESCCCCN(CC)c1ccc(C2(c3cccc(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)C2)cc1
InChIInChI=1S/C36H39FN2O/c1-3-5-19-38(4-2)31-15-13-28(14-16-31)36(29-9-8-10-30(37)25-29)18-17-32-27(26-36)24-35(39-20-22-40-23-21-39)34-12-7-6-11-33(32)34/h6-18,24-25H,3-5,19-23,26H2,1-2H3
InChIKeyNNHHMJNQDIEAJL-UHFFFAOYSA-N
MW534.72 g/mol
LogP8.00
Rot. Bonds8

About N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline

N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline (PubChem CID 70894684) has the molecular formula C36H39FN2O and a molecular weight of 534.72 g/mol. Its IUPAC name is N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline
PubChem CID70894684
Molecular FormulaC36H39FN2O
Molecular Weight534.72 g/mol
Exact Mass534.30
IUPAC NameN-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline
SMILESCCCCN(CC)c1ccc(C2(c3cccc(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)C2)cc1
InChIInChI=1S/C36H39FN2O/c1-3-5-19-38(4-2)31-15-13-28(14-16-31)36(29-9-8-10-30(37)25-29)18-17-32-27(26-36)24-35(39-20-22-40-23-21-39)34-12-7-6-11-33(32)34/h6-18,24-25H,3-5,19-23,26H2,1-2H3
InChIKeyNNHHMJNQDIEAJL-UHFFFAOYSA-N
XLogP8.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline?
The IUPAC name of N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline (CID 70894684) is N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline.
What is the SMILES notation for N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline?
The canonical SMILES for N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline is CCCCN(CC)c1ccc(C2(c3cccc(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)C2)cc1.
What is the InChIKey of N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline?
The InChIKey is NNHHMJNQDIEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O/c1-3-5-19-38(4-2)31-15-13-28(14-16-31)36(29-9-8-10-30(37)25-29)18-17-32-27(26-36)24-35(39-20-22-40-23-21-39)34-12-7-6-11-33(32)34/h6-18,24-25H,3-5,19-23,26H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline?
N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline has a molecular weight of 534.72 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-4-[2-(3-fluorophenyl)-9-morpholin-4-yl-1H-phenanthren-2-yl]aniline is sourced from PubChem (CID 70894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).