(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine

C35H43FN2 — CID 142333365

IUPAC(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine
SMILESC=C(/C(=N\CC)c1cc(C2=CC(CN3CCCCC3)=CCC(C)=C2)ccc1C)[C@@H](C)Cc1cccc(F)c1
InChIInChI=1S/C35H43FN2/c1-6-37-35(28(5)27(4)20-29-11-10-12-33(36)22-29)34-23-31(16-14-26(34)3)32-19-25(2)13-15-30(21-32)24-38-17-8-7-9-18-38/h10-12,14-16,19,21-23,27H,5-9,13,17-18,20,24H2,1-4H3/b37-35+/t27-/m0/s1
InChIKeyJFGHBIPVWJEPPP-AUMJYXHNSA-N
MW510.74 g/mol
LogP8.52
Rot. Bonds9

About (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine

(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine (PubChem CID 142333365) has the molecular formula C35H43FN2 and a molecular weight of 510.74 g/mol. Its IUPAC name is (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine.

Molecular Properties

Compound Name(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine
PubChem CID142333365
Molecular FormulaC35H43FN2
Molecular Weight510.74 g/mol
Exact Mass510.34
IUPAC Name(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine
SMILESC=C(/C(=N\CC)c1cc(C2=CC(CN3CCCCC3)=CCC(C)=C2)ccc1C)[C@@H](C)Cc1cccc(F)c1
InChIInChI=1S/C35H43FN2/c1-6-37-35(28(5)27(4)20-29-11-10-12-33(36)22-29)34-23-31(16-14-26(34)3)32-19-25(2)13-15-30(21-32)24-38-17-8-7-9-18-38/h10-12,14-16,19,21-23,27H,5-9,13,17-18,20,24H2,1-4H3/b37-35+/t27-/m0/s1
InChIKeyJFGHBIPVWJEPPP-AUMJYXHNSA-N
XLogP8.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine?
The IUPAC name of (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine (CID 142333365) is (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine.
What is the SMILES notation for (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine?
The canonical SMILES for (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine is C=C(/C(=N\CC)c1cc(C2=CC(CN3CCCCC3)=CCC(C)=C2)ccc1C)[C@@H](C)Cc1cccc(F)c1.
What is the InChIKey of (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine?
The InChIKey is JFGHBIPVWJEPPP-AUMJYXHNSA-N. The full InChI is InChI=1S/C35H43FN2/c1-6-37-35(28(5)27(4)20-29-11-10-12-33(36)22-29)34-23-31(16-14-26(34)3)32-19-25(2)13-15-30(21-32)24-38-17-8-7-9-18-38/h10-12,14-16,19,21-23,27H,5-9,13,17-18,20,24H2,1-4H3/b37-35+/t27-/m0/s1.
What are the key properties of (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine?
(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine has a molecular weight of 510.74 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine is sourced from PubChem (CID 142333365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).