2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine

C25H37N7 — CID 57158481

IUPAC2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(N(CC)CCCN(CC)CC=Cc2ccccc2)n1
InChIInChI=1S/C25H37N7/c1-5-17-26-23-28-24(27-18-6-2)30-25(29-23)32(8-4)21-13-20-31(7-3)19-12-16-22-14-10-9-11-15-22/h5-6,9-12,14-16H,1-2,7-8,13,17-21H2,3-4H3,(H2,26,27,28,29,30)
InChIKeyPTFUFDQUUWPVJT-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.32
Rot. Bonds16

About 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine

2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 57158481) has the molecular formula C25H37N7 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID57158481
Molecular FormulaC25H37N7
Molecular Weight435.62 g/mol
Exact Mass435.31
IUPAC Name2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(N(CC)CCCN(CC)CC=Cc2ccccc2)n1
InChIInChI=1S/C25H37N7/c1-5-17-26-23-28-24(27-18-6-2)30-25(29-23)32(8-4)21-13-20-31(7-3)19-12-16-22-14-10-9-11-15-22/h5-6,9-12,14-16H,1-2,7-8,13,17-21H2,3-4H3,(H2,26,27,28,29,30)
InChIKeyPTFUFDQUUWPVJT-UHFFFAOYSA-N
XLogP4.32
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine (CID 57158481) is 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine is C=CCNc1nc(NCC=C)nc(N(CC)CCCN(CC)CC=Cc2ccccc2)n1.
What is the InChIKey of 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PTFUFDQUUWPVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7/c1-5-17-26-23-28-24(27-18-6-2)30-25(29-23)32(8-4)21-13-20-31(7-3)19-12-16-22-14-10-9-11-15-22/h5-6,9-12,14-16H,1-2,7-8,13,17-21H2,3-4H3,(H2,26,27,28,29,30).
What are the key properties of 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 435.62 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 57158481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).