N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine

C21H31N5O — CID 131901463

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine
SMILESCOc1cccc(N2CCC(NCc3nncn3C3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N5O/c1-27-20-9-5-8-19(14-20)25-12-10-17(11-13-25)22-15-21-24-23-16-26(21)18-6-3-2-4-7-18/h5,8-9,14,16-18,22H,2-4,6-7,10-13,15H2,1H3
InChIKeyBGGJDLRWUBJFRG-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine (PubChem CID 131901463) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine
PubChem CID131901463
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine
SMILESCOc1cccc(N2CCC(NCc3nncn3C3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N5O/c1-27-20-9-5-8-19(14-20)25-12-10-17(11-13-25)22-15-21-24-23-16-26(21)18-6-3-2-4-7-18/h5,8-9,14,16-18,22H,2-4,6-7,10-13,15H2,1H3
InChIKeyBGGJDLRWUBJFRG-UHFFFAOYSA-N
XLogP3.55
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine (CID 131901463) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine is COc1cccc(N2CCC(NCc3nncn3C3CCCCC3)CC2)c1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine?
The InChIKey is BGGJDLRWUBJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-27-20-9-5-8-19(14-20)25-12-10-17(11-13-25)22-15-21-24-23-16-26(21)18-6-3-2-4-7-18/h5,8-9,14,16-18,22H,2-4,6-7,10-13,15H2,1H3.
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine has a molecular weight of 369.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 131901463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).