2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid

C22H23N7O3 — CID 4022763

IUPAC2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H23N7O3/c30-19(31)15-32-18-10-6-7-16(13-18)14-23-28-21-25-20(24-17-8-2-1-3-9-17)26-22(27-21)29-11-4-5-12-29/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,30,31)(H2,24,25,26,27,28)
InChIKeyOJCSQXHLHADRFW-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.12
Rot. Bonds9

About 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4022763) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID4022763
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H23N7O3/c30-19(31)15-32-18-10-6-7-16(13-18)14-23-28-21-25-20(24-17-8-2-1-3-9-17)26-22(27-21)29-11-4-5-12-29/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,30,31)(H2,24,25,26,27,28)
InChIKeyOJCSQXHLHADRFW-UHFFFAOYSA-N
XLogP3.12
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870677
2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3117575
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5340657
[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 5340992
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 5340932
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
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
CID 6028929

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 4022763) is 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is OJCSQXHLHADRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c30-19(31)15-32-18-10-6-7-16(13-18)14-23-28-21-25-20(24-17-8-2-1-3-9-17)26-22(27-21)29-11-4-5-12-29/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,30,31)(H2,24,25,26,27,28).
What are the key properties of 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4022763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).