(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide

C30H43BrN4O4 — CID 169248048

IUPAC(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCCCCCCCCBr)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C30H43BrN4O4/c1-21(33-26-20-24(37-5)13-14-27(26)38-6)28(35-32)29(36)34-23-17-22(30(2,3)4)18-25(19-23)39-16-12-10-8-7-9-11-15-31/h13-14,17-20H,7-12,15-16,32H2,1-6H3,(H,34,36)/b33-21+,35-28+
InChIKeyGWGNSJOPQUBQBI-MNIBPEFSSA-N
MW603.60 g/mol
LogP7.16
Rot. Bonds15

About (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide

(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide (PubChem CID 169248048) has the molecular formula C30H43BrN4O4 and a molecular weight of 603.60 g/mol. Its IUPAC name is (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide.

Molecular Properties

Compound Name(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
PubChem CID169248048
Molecular FormulaC30H43BrN4O4
Molecular Weight603.60 g/mol
Exact Mass602.25
IUPAC Name(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCCCCCCCCBr)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C30H43BrN4O4/c1-21(33-26-20-24(37-5)13-14-27(26)38-6)28(35-32)29(36)34-23-17-22(30(2,3)4)18-25(19-23)39-16-12-10-8-7-9-11-15-31/h13-14,17-20H,7-12,15-16,32H2,1-6H3,(H,34,36)/b33-21+,35-28+
InChIKeyGWGNSJOPQUBQBI-MNIBPEFSSA-N
XLogP7.16
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248325
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
2-(2,5-dimethoxyphenyl)guanidine;methanesulfonic acid
CID 72716226
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
1-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The IUPAC name of (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide (CID 169248048) is (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide.
What is the SMILES notation for (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The canonical SMILES for (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide is COc1ccc(OC)c(/N=C(C)/C(=N\N)C(=O)Nc2cc(OCCCCCCCCBr)cc(C(C)(C)C)c2)c1.
What is the InChIKey of (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
The InChIKey is GWGNSJOPQUBQBI-MNIBPEFSSA-N. The full InChI is InChI=1S/C30H43BrN4O4/c1-21(33-26-20-24(37-5)13-14-27(26)38-6)28(35-32)29(36)34-23-17-22(30(2,3)4)18-25(19-23)39-16-12-10-8-7-9-11-15-31/h13-14,17-20H,7-12,15-16,32H2,1-6H3,(H,34,36)/b33-21+,35-28+.
What are the key properties of (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide?
(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide has a molecular weight of 603.60 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide is sourced from PubChem (CID 169248048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).