N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine

C26H30ClN3 — CID 143937043

IUPACN-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine
SMILESC=C(NC1CCC(Cn2ccc(-c3ccc(C)cc3)n2)CC1)c1cc(C)ccc1Cl
InChIInChI=1S/C26H30ClN3/c1-18-4-9-22(10-5-18)26-14-15-30(29-26)17-21-7-11-23(12-8-21)28-20(3)24-16-19(2)6-13-25(24)27/h4-6,9-10,13-16,21,23,28H,3,7-8,11-12,17H2,1-2H3
InChIKeyOULIXJBPCIFYTG-UHFFFAOYSA-N
MW420.00 g/mol
LogP6.64
Rot. Bonds6

About N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine

N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine (PubChem CID 143937043) has the molecular formula C26H30ClN3 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine
PubChem CID143937043
Molecular FormulaC26H30ClN3
Molecular Weight420.00 g/mol
Exact Mass419.21
IUPAC NameN-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine
SMILESC=C(NC1CCC(Cn2ccc(-c3ccc(C)cc3)n2)CC1)c1cc(C)ccc1Cl
InChIInChI=1S/C26H30ClN3/c1-18-4-9-22(10-5-18)26-14-15-30(29-26)17-21-7-11-23(12-8-21)28-20(3)24-16-19(2)6-13-25(24)27/h4-6,9-10,13-16,21,23,28H,3,7-8,11-12,17H2,1-2H3
InChIKeyOULIXJBPCIFYTG-UHFFFAOYSA-N
XLogP6.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine?
The IUPAC name of N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine (CID 143937043) is N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine is C=C(NC1CCC(Cn2ccc(-c3ccc(C)cc3)n2)CC1)c1cc(C)ccc1Cl.
What is the InChIKey of N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine?
The InChIKey is OULIXJBPCIFYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3/c1-18-4-9-22(10-5-18)26-14-15-30(29-26)17-21-7-11-23(12-8-21)28-20(3)24-16-19(2)6-13-25(24)27/h4-6,9-10,13-16,21,23,28H,3,7-8,11-12,17H2,1-2H3.
What are the key properties of N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine?
N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine has a molecular weight of 420.00 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-[[3-(4-methylphenyl)pyrazol-1-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 143937043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).