N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline

C36H50N2 — CID 142430955

IUPACN-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(/C(C)=C/NC2CC2)c1
InChIInChI=1S/C36H50N2/c1-5-30-18-19-34(22-26(30)2)32-16-14-29(15-17-32)25-38(28(4)31-10-7-6-8-11-31)36-13-9-12-33(23-36)27(3)24-37-35-20-21-35/h9,12-13,18-19,22-24,29,31-32,35,37H,4-8,10-11,14-17,20-21,25H2,1-3H3/b27-24+
InChIKeyACWTXSFGFXXPBW-SOYKGTTHSA-N
MW510.81 g/mol
LogP9.54
Rot. Bonds10

About N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline

N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline (PubChem CID 142430955) has the molecular formula C36H50N2 and a molecular weight of 510.81 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline.

Molecular Properties

Compound NameN-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline
PubChem CID142430955
Molecular FormulaC36H50N2
Molecular Weight510.81 g/mol
Exact Mass510.40
IUPAC NameN-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(/C(C)=C/NC2CC2)c1
InChIInChI=1S/C36H50N2/c1-5-30-18-19-34(22-26(30)2)32-16-14-29(15-17-32)25-38(28(4)31-10-7-6-8-11-31)36-13-9-12-33(23-36)27(3)24-37-35-20-21-35/h9,12-13,18-19,22-24,29,31-32,35,37H,4-8,10-11,14-17,20-21,25H2,1-3H3/b27-24+
InChIKeyACWTXSFGFXXPBW-SOYKGTTHSA-N
XLogP9.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl-(3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-yl)-amine
CID 10473705
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(4-methylphenyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381336
US9205085, Msx-174
CID 3098264
1,4-Bis-(1-anilinoethyl) benzene
CID 22163152
US9205085, Msx-172
CID 23656445
US9205085, Msx-175
CID 23656600
US9205085, Msx-173
CID 44435744
1,2-diphenyl-N-[(6-phenyl-6-azaspiro[2.5]octan-2-yl)methyl]ethanamine
CID 56962034
1-[3-(2-Methylphenyl)phenyl]piperazine
CID 60196080
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44298221
(1S,13R)-N-(4-tert-butylphenyl)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381517
1-[2-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195993

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline?
The IUPAC name of N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline (CID 142430955) is N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline.
What is the SMILES notation for N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline?
The canonical SMILES for N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline is C=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(/C(C)=C/NC2CC2)c1.
What is the InChIKey of N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline?
The InChIKey is ACWTXSFGFXXPBW-SOYKGTTHSA-N. The full InChI is InChI=1S/C36H50N2/c1-5-30-18-19-34(22-26(30)2)32-16-14-29(15-17-32)25-38(28(4)31-10-7-6-8-11-31)36-13-9-12-33(23-36)27(3)24-37-35-20-21-35/h9,12-13,18-19,22-24,29,31-32,35,37H,4-8,10-11,14-17,20-21,25H2,1-3H3/b27-24+.
What are the key properties of N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline?
N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline has a molecular weight of 510.81 g/mol, XLogP of 9.54, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline is sourced from PubChem (CID 142430955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).