N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine

C21H31N5O4 — CID 68780026

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCCOc1ccc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc1OCC
InChIInChI=1S/C21H31N5O4/c1-5-29-17-8-7-15(13-18(17)30-6-2)14-26-11-9-16(10-12-26)22-19-23-20(27-3)25-21(24-19)28-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,22,23,24,25)
InChIKeyHBXKMJHJZCJWEG-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.76
Rot. Bonds10

About N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine

N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine (PubChem CID 68780026) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
PubChem CID68780026
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCCOc1ccc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc1OCC
InChIInChI=1S/C21H31N5O4/c1-5-29-17-8-7-15(13-18(17)30-6-2)14-26-11-9-16(10-12-26)22-19-23-20(27-3)25-21(24-19)28-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,22,23,24,25)
InChIKeyHBXKMJHJZCJWEG-UHFFFAOYSA-N
XLogP2.76
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine (CID 68780026) is N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine is CCOc1ccc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The InChIKey is HBXKMJHJZCJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-5-29-17-8-7-15(13-18(17)30-6-2)14-26-11-9-16(10-12-26)22-19-23-20(27-3)25-21(24-19)28-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,22,23,24,25).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine has a molecular weight of 417.51 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 68780026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).