N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline

C36H41N3 — CID 126717172

IUPACN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline
SMILESC=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2cncc(CC)c2)c1
InChIInChI=1S/C36H41N3/c1-5-28-22-34(25-37-24-28)33-12-9-13-36(23-33)39(27(2)30-10-7-6-8-11-30)26-29-14-16-31(17-15-29)32-18-20-35(21-19-32)38(3)4/h9,12-25,30H,2,5-8,10-11,26H2,1,3-4H3
InChIKeyVAXPBYPXNWYCTQ-UHFFFAOYSA-N
MW515.75 g/mol
LogP9.14
Rot. Bonds9

About N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline

N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline (PubChem CID 126717172) has the molecular formula C36H41N3 and a molecular weight of 515.75 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline.

Molecular Properties

Compound NameN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline
PubChem CID126717172
Molecular FormulaC36H41N3
Molecular Weight515.75 g/mol
Exact Mass515.33
IUPAC NameN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline
SMILESC=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2cncc(CC)c2)c1
InChIInChI=1S/C36H41N3/c1-5-28-22-34(25-37-24-28)33-12-9-13-36(23-33)39(27(2)30-10-7-6-8-11-30)26-29-14-16-31(17-15-29)32-18-20-35(21-19-32)38(3)4/h9,12-25,30H,2,5-8,10-11,26H2,1,3-4H3
InChIKeyVAXPBYPXNWYCTQ-UHFFFAOYSA-N
XLogP9.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline?
The IUPAC name of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline (CID 126717172) is N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline.
What is the SMILES notation for N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline?
The canonical SMILES for N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline is C=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2cncc(CC)c2)c1.
What is the InChIKey of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline?
The InChIKey is VAXPBYPXNWYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3/c1-5-28-22-34(25-37-24-28)33-12-9-13-36(23-33)39(27(2)30-10-7-6-8-11-30)26-29-14-16-31(17-15-29)32-18-20-35(21-19-32)38(3)4/h9,12-25,30H,2,5-8,10-11,26H2,1,3-4H3.
What are the key properties of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline?
N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline has a molecular weight of 515.75 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethyl-3-pyridinyl)aniline is sourced from PubChem (CID 126717172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).