[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate

C18H28N6O3 — CID 13377436

IUPAC[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)CCOC)CC2)n1
InChIInChI=1S/C18H28N6O3/c1-4-9-19-16-21-17(20-10-5-2)23-18(22-16)24-11-6-14(7-12-24)27-15(25)8-13-26-3/h4-5,14H,1-2,6-13H2,3H3,(H2,19,20,21,22,23)
InChIKeyVTAUNFHYEHQXJQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.62
Rot. Bonds11

About [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate

[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate (PubChem CID 13377436) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate.

Molecular Properties

Compound Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate
PubChem CID13377436
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)CCOC)CC2)n1
InChIInChI=1S/C18H28N6O3/c1-4-9-19-16-21-17(20-10-5-2)23-18(22-16)24-11-6-14(7-12-24)27-15(25)8-13-26-3/h4-5,14H,1-2,6-13H2,3H3,(H2,19,20,21,22,23)
InChIKeyVTAUNFHYEHQXJQ-UHFFFAOYSA-N
XLogP1.62
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]acetamide
CID 13377446
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate
CID 70457111
N-[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 56627142
6-morpholin-4-yl-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 6488389
2-N-(4-methoxyphenyl)-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3146893
2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 14950941
bis(1-prop-2-enoxypiperidin-4-yl) decanedioate
CID 54097978
6-[4-[[2-cyclohexyl-2-(4-fluorophenyl)ethyl]amino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 14950930
2-N,4-N-bis(prop-2-enyl)-6-[4-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylmethylamino)piperidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 14950950
2-N-(2-methoxyethyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80765916
methyl 3-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80798765
5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
CID 146618357

Frequently Asked Questions

What is the IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate?
The IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate (CID 13377436) is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate.
What is the SMILES notation for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate?
The canonical SMILES for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate is C=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)CCOC)CC2)n1.
What is the InChIKey of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate?
The InChIKey is VTAUNFHYEHQXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-4-9-19-16-21-17(20-10-5-2)23-18(22-16)24-11-6-14(7-12-24)27-15(25)8-13-26-3/h4-5,14H,1-2,6-13H2,3H3,(H2,19,20,21,22,23).
What are the key properties of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate?
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate has a molecular weight of 376.46 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 3-methoxypropanoate is sourced from PubChem (CID 13377436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).