2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

C24H33N7O4 — CID 126220104

IUPAC2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)O
InChIInChI=1S/C24H33N7O4/c1-2-34-19-11-9-10-18(21(19)35-17-20(32)33)16-25-29-22-26-23(30-12-5-3-6-13-30)28-24(27-22)31-14-7-4-8-15-31/h9-11,16H,2-8,12-15,17H2,1H3,(H,32,33)(H,26,27,28,29)/b25-16+
InChIKeyVDRMNGUGJANSFF-PCLIKHOPSA-N
MW483.57 g/mol
LogP3.16
Rot. Bonds10

About 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126220104) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126220104
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)O
InChIInChI=1S/C24H33N7O4/c1-2-34-19-11-9-10-18(21(19)35-17-20(32)33)16-25-29-22-26-23(30-12-5-3-6-13-30)28-24(27-22)31-14-7-4-8-15-31/h9-11,16H,2-8,12-15,17H2,1H3,(H,32,33)(H,26,27,28,29)/b25-16+
InChIKeyVDRMNGUGJANSFF-PCLIKHOPSA-N
XLogP3.16
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 169382456
2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4767404
N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5344184
5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126218575
2-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
CID 126211379
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871763
2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4022763
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 4003031

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 126220104) is 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is VDRMNGUGJANSFF-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-2-34-19-11-9-10-18(21(19)35-17-20(32)33)16-25-29-22-26-23(30-12-5-3-6-13-30)28-24(27-22)31-14-7-4-8-15-31/h9-11,16H,2-8,12-15,17H2,1H3,(H,32,33)(H,26,27,28,29)/b25-16+.
What are the key properties of 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126220104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).