N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide

C29H40N8O3 — CID 23900838

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESNCCOCCOCCNC(=O)c1cccc(Nc2nc(NCCc3ccccc3)nc(NC3CCCC3)n2)c1
InChIInChI=1S/C29H40N8O3/c30-14-17-39-19-20-40-18-16-31-26(38)23-9-6-12-25(21-23)34-29-36-27(32-15-13-22-7-2-1-3-8-22)35-28(37-29)33-24-10-4-5-11-24/h1-3,6-9,12,21,24H,4-5,10-11,13-20,30H2,(H,31,38)(H3,32,33,34,35,36,37)
InChIKeyIOWKRUCWJAWRPM-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.35
Rot. Bonds17

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23900838) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID23900838
Molecular FormulaC29H40N8O3
Molecular Weight548.69 g/mol
Exact Mass548.32
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESNCCOCCOCCNC(=O)c1cccc(Nc2nc(NCCc3ccccc3)nc(NC3CCCC3)n2)c1
InChIInChI=1S/C29H40N8O3/c30-14-17-39-19-20-40-18-16-31-26(38)23-9-6-12-25(21-23)34-29-36-27(32-15-13-22-7-2-1-3-8-22)35-28(37-29)33-24-10-4-5-11-24/h1-3,6-9,12,21,24H,4-5,10-11,13-20,30H2,(H,31,38)(H3,32,33,34,35,36,37)
InChIKeyIOWKRUCWJAWRPM-UHFFFAOYSA-N
XLogP3.35
TPSA148.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.35
H-Bond Donors ≤ 55
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-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23900838) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1cccc(Nc2nc(NCCc3ccccc3)nc(NC3CCCC3)n2)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is IOWKRUCWJAWRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c30-14-17-39-19-20-40-18-16-31-26(38)23-9-6-12-25(21-23)34-29-36-27(32-15-13-22-7-2-1-3-8-22)35-28(37-29)33-24-10-4-5-11-24/h1-3,6-9,12,21,24H,4-5,10-11,13-20,30H2,(H,31,38)(H3,32,33,34,35,36,37).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 548.69 g/mol, XLogP of 3.35, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclopentylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23900838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).