6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine

C28H37N7O3 — CID 117087755

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C28H37N7O3/c1-4-34(5-2)27-30-26(29-13-12-21-6-9-23(36-3)10-7-21)31-28(32-27)35-16-14-33(15-17-35)19-22-8-11-24-25(18-22)38-20-37-24/h6-11,18H,4-5,12-17,19-20H2,1-3H3,(H,29,30,31,32)
InChIKeyBVRDPOBMJICSQM-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.43
Rot. Bonds11

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 117087755) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID117087755
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C28H37N7O3/c1-4-34(5-2)27-30-26(29-13-12-21-6-9-23(36-3)10-7-21)31-28(32-27)35-16-14-33(15-17-35)19-22-8-11-24-25(18-22)38-20-37-24/h6-11,18H,4-5,12-17,19-20H2,1-3H3,(H,29,30,31,32)
InChIKeyBVRDPOBMJICSQM-UHFFFAOYSA-N
XLogP3.43
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
6-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 1258161
6-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 667103
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 1303751
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 2940993
4-(2-{4-[(3-Benzo[1,3]dioxol-5-yl-propyl)-methyl-amino]-6-piperazin-1-yl-[1,3,5]triazin-2-ylamino}-ethyl)-phenol
CID 10983822
4-[1,3-Benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
CID 51347016
4-[1,3-Benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
CID 51347017
2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 25153367
2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 46850266
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 118986948
6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666821

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 117087755) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCCc2ccc(OC)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BVRDPOBMJICSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-4-34(5-2)27-30-26(29-13-12-21-6-9-23(36-3)10-7-21)31-28(32-27)35-16-14-33(15-17-35)19-22-8-11-24-25(18-22)38-20-37-24/h6-11,18H,4-5,12-17,19-20H2,1-3H3,(H,29,30,31,32).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 519.65 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117087755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).