N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline

C37H54N2 — CID 170100839

IUPACN-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(N2CCCC(CC)C2)c1
InChIInChI=1S/C37H54N2/c1-5-30-12-11-23-38(26-30)36-15-10-16-37(25-36)39(29(4)33-13-8-7-9-14-33)27-31-17-19-34(20-18-31)35-22-21-32(6-2)28(3)24-35/h10,15-16,21-22,24-25,30-31,33-34H,4-9,11-14,17-20,23,26-27H2,1-3H3
InChIKeyVKMZUVXNLZBEJB-UHFFFAOYSA-N
MW526.85 g/mol
LogP10.06
Rot. Bonds9

About N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline

N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline (PubChem CID 170100839) has the molecular formula C37H54N2 and a molecular weight of 526.85 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline.

Molecular Properties

Compound NameN-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline
PubChem CID170100839
Molecular FormulaC37H54N2
Molecular Weight526.85 g/mol
Exact Mass526.43
IUPAC NameN-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline
SMILESC=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(N2CCCC(CC)C2)c1
InChIInChI=1S/C37H54N2/c1-5-30-12-11-23-38(26-30)36-15-10-16-37(25-36)39(29(4)33-13-8-7-9-14-33)27-31-17-19-34(20-18-31)35-22-21-32(6-2)28(3)24-35/h10,15-16,21-22,24-25,30-31,33-34H,4-9,11-14,17-20,23,26-27H2,1-3H3
InChIKeyVKMZUVXNLZBEJB-UHFFFAOYSA-N
XLogP10.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline?
The IUPAC name of N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline (CID 170100839) is N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline.
What is the SMILES notation for N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline?
The canonical SMILES for N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline is C=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C)c2)CC1)c1cccc(N2CCCC(CC)C2)c1.
What is the InChIKey of N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline?
The InChIKey is VKMZUVXNLZBEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2/c1-5-30-12-11-23-38(26-30)36-15-10-16-37(25-36)39(29(4)33-13-8-7-9-14-33)27-31-17-19-34(20-18-31)35-22-21-32(6-2)28(3)24-35/h10,15-16,21-22,24-25,30-31,33-34H,4-9,11-14,17-20,23,26-27H2,1-3H3.
What are the key properties of N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline?
N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline has a molecular weight of 526.85 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline is sourced from PubChem (CID 170100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).