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

C22H30Cl2N8O — CID 25262079

IUPACN-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H30Cl2N8O/c1-25-20-27-21(29-22(28-20)32-11-9-30(2)10-12-32)31-7-5-15(6-8-31)19(33)26-14-16-3-4-17(23)13-18(16)24/h3-4,13,15H,5-12,14H2,1-2H3,(H,26,33)(H,25,27,28,29)
InChIKeyIIXRCKOAGLIBTC-UHFFFAOYSA-N
MW493.44 g/mol
LogP2.50
Rot. Bonds6

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

N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 25262079) has the molecular formula C22H30Cl2N8O and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
PubChem CID25262079
Molecular FormulaC22H30Cl2N8O
Molecular Weight493.44 g/mol
Exact Mass492.19
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H30Cl2N8O/c1-25-20-27-21(29-22(28-20)32-11-9-30(2)10-12-32)31-7-5-15(6-8-31)19(33)26-14-16-3-4-17(23)13-18(16)24/h3-4,13,15H,5-12,14H2,1-2H3,(H,26,33)(H,25,27,28,29)
InChIKeyIIXRCKOAGLIBTC-UHFFFAOYSA-N
XLogP2.50
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 25262079) is N-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is CNc1nc(N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The InChIKey is IIXRCKOAGLIBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N8O/c1-25-20-27-21(29-22(28-20)32-11-9-30(2)10-12-32)31-7-5-15(6-8-31)19(33)26-14-16-3-4-17(23)13-18(16)24/h3-4,13,15H,5-12,14H2,1-2H3,(H,26,33)(H,25,27,28,29).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 493.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25262079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).