(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide

C24H30N4O5 — CID 169248325

IUPAC(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC=O)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H30N4O5/c1-15(26-20-14-18(31-5)7-8-21(20)32-6)22(28-25)23(30)27-17-11-16(24(2,3)4)12-19(13-17)33-10-9-29/h7-9,11-14H,10,25H2,1-6H3,(H,27,30)/b26-15+,28-22+
InChIKeyONVQYBLOYRSKOS-VIFOGYAXSA-N
MW454.53 g/mol
LogP3.62
Rot. Bonds9

About (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide

(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide (PubChem CID 169248325) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide.

Molecular Properties

Compound Name(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
PubChem CID169248325
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC=O)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H30N4O5/c1-15(26-20-14-18(31-5)7-8-21(20)32-6)22(28-25)23(30)27-17-11-16(24(2,3)4)12-19(13-17)33-10-9-29/h7-9,11-14H,10,25H2,1-6H3,(H,27,30)/b26-15+,28-22+
InChIKeyONVQYBLOYRSKOS-VIFOGYAXSA-N
XLogP3.62
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid
CID 169248250
(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248048
1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea
CID 169248204
2-(2,5-dimethoxyphenyl)guanidine;methanesulfonic acid
CID 72716226
(3-acetamido-5-tert-butylphenyl) formate
CID 88885766
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4552108
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
(2E)-3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylidenebut-3-enamide
CID 143035483

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The IUPAC name of (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide (CID 169248325) is (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide.
What is the SMILES notation for (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The canonical SMILES for (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide is COc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCC=O)cc(C(C)(C)C)c2)c1.
What is the InChIKey of (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The InChIKey is ONVQYBLOYRSKOS-VIFOGYAXSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(26-20-14-18(31-5)7-8-21(20)32-6)22(28-25)23(30)27-17-11-16(24(2,3)4)12-19(13-17)33-10-9-29/h7-9,11-14H,10,25H2,1-6H3,(H,27,30)/b26-15+,28-22+.
What are the key properties of (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide has a molecular weight of 454.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide is sourced from PubChem (CID 169248325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).