N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C28H37N7O4 — CID 23758345

IUPACN-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESCOc1cccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H37N7O4/c1-37-24-12-8-11-23(21-24)31-27-32-26(33-28(34-27)35-15-6-3-7-16-35)30-14-18-39-20-19-38-17-13-29-25(36)22-9-4-2-5-10-22/h2,4-5,8-12,21H,3,6-7,13-20H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyMMZCEIFEHKPIGI-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.49
Rot. Bonds15

About N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23758345) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID23758345
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC NameN-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESCOc1cccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H37N7O4/c1-37-24-12-8-11-23(21-24)31-27-32-26(33-28(34-27)35-15-6-3-7-16-35)30-14-18-39-20-19-38-17-13-29-25(36)22-9-4-2-5-10-22/h2,4-5,8-12,21H,3,6-7,13-20H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyMMZCEIFEHKPIGI-UHFFFAOYSA-N
XLogP3.49
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23758345) is N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is COc1cccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(N3CCCCC3)n2)c1.
What is the InChIKey of N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is MMZCEIFEHKPIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-37-24-12-8-11-23(21-24)31-27-32-26(33-28(34-27)35-15-6-3-7-16-35)30-14-18-39-20-19-38-17-13-29-25(36)22-9-4-2-5-10-22/h2,4-5,8-12,21H,3,6-7,13-20H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 3.49, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[4-(3-methoxyanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23758345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).