N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

C23H35N7O — CID 1244882

IUPACN-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C23H35N7O/c1-23(2,3)27-20-24-21(29-12-6-5-7-13-29)26-22(25-20)30-16-14-28(15-17-30)18-8-10-19(31-4)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,24,25,26,27)
InChIKeyOMNDXCBHUSIAJJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.41
Rot. Bonds5

About N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 1244882) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID1244882
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC NameN-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C23H35N7O/c1-23(2,3)27-20-24-21(29-12-6-5-7-13-29)26-22(25-20)30-16-14-28(15-17-30)18-8-10-19(31-4)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,24,25,26,27)
InChIKeyOMNDXCBHUSIAJJ-UHFFFAOYSA-N
XLogP3.41
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 1244882) is N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is COc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is OMNDXCBHUSIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-23(2,3)27-20-24-21(29-12-6-5-7-13-29)26-22(25-20)30-16-14-28(15-17-30)18-8-10-19(31-4)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,24,25,26,27).
What are the key properties of N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 425.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 1244882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).