2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid

C24H30N4O6 — CID 169248250

IUPAC2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC(=O)O)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H30N4O6/c1-14(26-19-12-17(32-5)7-8-20(19)33-6)22(28-25)23(31)27-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13,25H2,1-6H3,(H,27,31)(H,29,30)/b26-14+,28-22+
InChIKeyNQRJDERHVUXCCW-ZESALXLYSA-N
MW470.53 g/mol
LogP3.51
Rot. Bonds9

About 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid

2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid (PubChem CID 169248250) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid
PubChem CID169248250
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC(=O)O)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H30N4O6/c1-14(26-19-12-17(32-5)7-8-20(19)33-6)22(28-25)23(31)27-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13,25H2,1-6H3,(H,27,31)(H,29,30)/b26-14+,28-22+
InChIKeyNQRJDERHVUXCCW-ZESALXLYSA-N
XLogP3.51
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248325
(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248048
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea
CID 169248204
2-(2,5-dimethoxyphenyl)guanidine;methanesulfonic acid
CID 72716226
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127
N-(3-amino-4-methoxyphenyl)-2-(4-tert-butylphenoxy)acetamide
CID 50878680
2-(3-tert-butyl-5-methoxyphenyl)acetic acid
CID 21199158
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid (CID 169248250) is 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid is COc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC(=O)O)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid?
The InChIKey is NQRJDERHVUXCCW-ZESALXLYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-14(26-19-12-17(32-5)7-8-20(19)33-6)22(28-25)23(31)27-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13,25H2,1-6H3,(H,27,31)(H,29,30)/b26-14+,28-22+.
What are the key properties of 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid?
2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 169248250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).