6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

C31H41N7O2 — CID 14950923

IUPAC6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1
InChIInChI=1S/C31H41N7O2/c1-6-14-32-29-35-30(33-15-7-2)37-31(36-29)38-16-12-24(13-17-38)34-21-28(27-11-9-8-10-22(27)3)23-18-25(39-4)20-26(19-23)40-5/h6-11,18-20,24,28,34H,1-2,12-17,21H2,3-5H3,(H2,32,33,35,36,37)
InChIKeyOQELTDNRIOSQGM-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.78
Rot. Bonds14

About 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14950923) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14950923
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC Name6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1
InChIInChI=1S/C31H41N7O2/c1-6-14-32-29-35-30(33-15-7-2)37-31(36-29)38-16-12-24(13-17-38)34-21-28(27-11-9-8-10-22(27)3)23-18-25(39-4)20-26(19-23)40-5/h6-11,18-20,24,28,34H,1-2,12-17,21H2,3-5H3,(H2,32,33,35,36,37)
InChIKeyOQELTDNRIOSQGM-UHFFFAOYSA-N
XLogP4.78
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14950923) is 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1.
What is the InChIKey of 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OQELTDNRIOSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-6-14-32-29-35-30(33-15-7-2)37-31(36-29)38-16-12-24(13-17-38)34-21-28(27-11-9-8-10-22(27)3)23-18-25(39-4)20-26(19-23)40-5/h6-11,18-20,24,28,34H,1-2,12-17,21H2,3-5H3,(H2,32,33,35,36,37).
What are the key properties of 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 543.72 g/mol, XLogP of 4.78, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).