(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine

C20H30N4O2 — CID 72871350

IUPAC(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
SMILESCOCCc1nc([C@@H](N)Cc2ccc(OC)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H30N4O2/c1-25-13-12-19-22-20(24(23-19)16-6-4-3-5-7-16)18(21)14-15-8-10-17(26-2)11-9-15/h8-11,16,18H,3-7,12-14,21H2,1-2H3/t18-/m0/s1
InChIKeyKLWWEFRUYQHCMC-SFHVURJKSA-N
MW358.49 g/mol
LogP3.22
Rot. Bonds8

About (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine

(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 72871350) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
PubChem CID72871350
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
SMILESCOCCc1nc([C@@H](N)Cc2ccc(OC)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H30N4O2/c1-25-13-12-19-22-20(24(23-19)16-6-4-3-5-7-16)18(21)14-15-8-10-17(26-2)11-9-15/h8-11,16,18H,3-7,12-14,21H2,1-2H3/t18-/m0/s1
InChIKeyKLWWEFRUYQHCMC-SFHVURJKSA-N
XLogP3.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine (CID 72871350) is (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine is COCCc1nc([C@@H](N)Cc2ccc(OC)cc2)n(C2CCCCC2)n1.
What is the InChIKey of (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is KLWWEFRUYQHCMC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-25-13-12-19-22-20(24(23-19)16-6-4-3-5-7-16)18(21)14-15-8-10-17(26-2)11-9-15/h8-11,16,18H,3-7,12-14,21H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
(1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 358.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 72871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).