N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C21H38N8O3 — CID 87263892

IUPACN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1nc(C(C)C)nc(N2CCN(CC)CC2)n1
InChIInChI=1S/C21H38N8O3/c1-5-7-8-9-17(14-29(32)15-30)19(31)25-26-20-22-18(16(3)4)23-21(24-20)28-12-10-27(6-2)11-13-28/h15-17,32H,5-14H2,1-4H3,(H,25,31)(H,22,23,24,26)
InChIKeyPNMPSVNXOWFUBZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP1.62
Rot. Bonds13

About N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87263892) has the molecular formula C21H38N8O3 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87263892
Molecular FormulaC21H38N8O3
Molecular Weight450.59 g/mol
Exact Mass450.31
IUPAC NameN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1nc(C(C)C)nc(N2CCN(CC)CC2)n1
InChIInChI=1S/C21H38N8O3/c1-5-7-8-9-17(14-29(32)15-30)19(31)25-26-20-22-18(16(3)4)23-21(24-20)28-12-10-27(6-2)11-13-28/h15-17,32H,5-14H2,1-4H3,(H,25,31)(H,22,23,24,26)
InChIKeyPNMPSVNXOWFUBZ-UHFFFAOYSA-N
XLogP1.62
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 87263892) is N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)C(=O)NNc1nc(C(C)C)nc(N2CCN(CC)CC2)n1.
What is the InChIKey of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is PNMPSVNXOWFUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O3/c1-5-7-8-9-17(14-29(32)15-30)19(31)25-26-20-22-18(16(3)4)23-21(24-20)28-12-10-27(6-2)11-13-28/h15-17,32H,5-14H2,1-4H3,(H,25,31)(H,22,23,24,26).
What are the key properties of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 450.59 g/mol, XLogP of 1.62, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87263892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).