N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide

C22H31ClN8O — CID 25262232

IUPACN-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H31ClN8O/c1-24-20-26-21(28-22(27-20)31-13-11-29(2)12-14-31)30-9-7-16(8-10-30)19(32)25-15-17-5-3-4-6-18(17)23/h3-6,16H,7-15H2,1-2H3,(H,25,32)(H,24,26,27,28)
InChIKeyIVKOIAGIGKQVPW-UHFFFAOYSA-N
MW459.00 g/mol
LogP1.85
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 25262232) has the molecular formula C22H31ClN8O and a molecular weight of 459.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
PubChem CID25262232
Molecular FormulaC22H31ClN8O
Molecular Weight459.00 g/mol
Exact Mass458.23
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H31ClN8O/c1-24-20-26-21(28-22(27-20)31-13-11-29(2)12-14-31)30-9-7-16(8-10-30)19(32)25-15-17-5-3-4-6-18(17)23/h3-6,16H,7-15H2,1-2H3,(H,25,32)(H,24,26,27,28)
InChIKeyIVKOIAGIGKQVPW-UHFFFAOYSA-N
XLogP1.85
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 25262232) is N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is CNc1nc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The InChIKey is IVKOIAGIGKQVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8O/c1-24-20-26-21(28-22(27-20)31-13-11-29(2)12-14-31)30-9-7-16(8-10-30)19(32)25-15-17-5-3-4-6-18(17)23/h3-6,16H,7-15H2,1-2H3,(H,25,32)(H,24,26,27,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 459.00 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25262232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).