N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine

C25H33N5O — CID 142534714

IUPACN-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1ccc(CN(c2n[nH]c(-c3ccc(OCC(C)C)cc3)n2)C2CCNCC2)cc1
InChIInChI=1S/C25H33N5O/c1-18(2)17-31-23-10-8-21(9-11-23)24-27-25(29-28-24)30(22-12-14-26-15-13-22)16-20-6-4-19(3)5-7-20/h4-11,18,22,26H,12-17H2,1-3H3,(H,27,28,29)
InChIKeyDRNXRUFZTVFBOJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.57
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine

N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 142534714) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID142534714
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1ccc(CN(c2n[nH]c(-c3ccc(OCC(C)C)cc3)n2)C2CCNCC2)cc1
InChIInChI=1S/C25H33N5O/c1-18(2)17-31-23-10-8-21(9-11-23)24-27-25(29-28-24)30(22-12-14-26-15-13-22)16-20-6-4-19(3)5-7-20/h4-11,18,22,26H,12-17H2,1-3H3,(H,27,28,29)
InChIKeyDRNXRUFZTVFBOJ-UHFFFAOYSA-N
XLogP4.57
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine (CID 142534714) is N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine is Cc1ccc(CN(c2n[nH]c(-c3ccc(OCC(C)C)cc3)n2)C2CCNCC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is DRNXRUFZTVFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-18(2)17-31-23-10-8-21(9-11-23)24-27-25(29-28-24)30(22-12-14-26-15-13-22)16-20-6-4-19(3)5-7-20/h4-11,18,22,26H,12-17H2,1-3H3,(H,27,28,29).
What are the key properties of N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 419.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N-[5-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 142534714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).