N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline

C35H40N2S — CID 170100783

IUPACN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline
SMILESC=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2ccc(CC)s2)c1
InChIInChI=1S/C35H40N2S/c1-5-34-22-23-35(38-34)31-12-9-13-33(24-31)37(26(2)28-10-7-6-8-11-28)25-27-14-16-29(17-15-27)30-18-20-32(21-19-30)36(3)4/h9,12-24,28H,2,5-8,10-11,25H2,1,3-4H3
InChIKeyZEMWGKNZMIHOQQ-UHFFFAOYSA-N
MW520.79 g/mol
LogP9.81
Rot. Bonds9

About N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline

N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline (PubChem CID 170100783) has the molecular formula C35H40N2S and a molecular weight of 520.79 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline.

Molecular Properties

Compound NameN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline
PubChem CID170100783
Molecular FormulaC35H40N2S
Molecular Weight520.79 g/mol
Exact Mass520.29
IUPAC NameN-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline
SMILESC=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2ccc(CC)s2)c1
InChIInChI=1S/C35H40N2S/c1-5-34-22-23-35(38-34)31-12-9-13-33(24-31)37(26(2)28-10-7-6-8-11-28)25-27-14-16-29(17-15-27)30-18-20-32(21-19-30)36(3)4/h9,12-24,28H,2,5-8,10-11,25H2,1,3-4H3
InChIKeyZEMWGKNZMIHOQQ-UHFFFAOYSA-N
XLogP9.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 59.81
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-ethylthiophen-2-yl)aniline?
The IUPAC name of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline (CID 170100783) is N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline.
What is the SMILES notation for N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline?
The canonical SMILES for N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline is C=C(C1CCCCC1)N(Cc1ccc(-c2ccc(N(C)C)cc2)cc1)c1cccc(-c2ccc(CC)s2)c1.
What is the InChIKey of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline?
The InChIKey is ZEMWGKNZMIHOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2S/c1-5-34-22-23-35(38-34)31-12-9-13-33(24-31)37(26(2)28-10-7-6-8-11-28)25-27-14-16-29(17-15-27)30-18-20-32(21-19-30)36(3)4/h9,12-24,28H,2,5-8,10-11,25H2,1,3-4H3.
What are the key properties of N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline?
N-(1-cyclohexylethenyl)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-3-(5-ethylthiophen-2-yl)aniline has a molecular weight of 520.79 g/mol, XLogP of 9.81, 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-ethylthiophen-2-yl)aniline is sourced from PubChem (CID 170100783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).