(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide

C30H43N3O3 — CID 142204742

IUPAC(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide
SMILESCC/C=C(\C)CC(/N=C/N)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H43N3O3/c1-3-13-25(2)22-29(33-24-31)30(34)32-20-11-6-4-5-7-12-21-35-27-16-18-28(19-17-27)36-23-26-14-9-8-10-15-26/h8-10,13-19,24,29H,3-7,11-12,20-23H2,1-2H3,(H2,31,33)(H,32,34)/b25-13+
InChIKeyHTLFBLMOAZNEPR-DHRITJCHSA-N
MW493.69 g/mol
LogP6.20
Rot. Bonds18

About (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide

(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide (PubChem CID 142204742) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide.

Molecular Properties

Compound Name(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide
PubChem CID142204742
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide
SMILESCC/C=C(\C)CC(/N=C/N)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H43N3O3/c1-3-13-25(2)22-29(33-24-31)30(34)32-20-11-6-4-5-7-12-21-35-27-16-18-28(19-17-27)36-23-26-14-9-8-10-15-26/h8-10,13-19,24,29H,3-7,11-12,20-23H2,1-2H3,(H2,31,33)(H,32,34)/b25-13+
InChIKeyHTLFBLMOAZNEPR-DHRITJCHSA-N
XLogP6.20
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10305377
[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 142204728
2-(2-methoxyphenoxy)-N-[4-(4-phenylmethoxyphenoxy)butyl]acetamide
CID 24677341
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 135855061
N-[(5S)-5,6-diaminohexyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 69001910
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide?
The IUPAC name of (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide (CID 142204742) is (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide.
What is the SMILES notation for (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide?
The canonical SMILES for (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide is CC/C=C(\C)CC(/N=C/N)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide?
The InChIKey is HTLFBLMOAZNEPR-DHRITJCHSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-3-13-25(2)22-29(33-24-31)30(34)32-20-11-6-4-5-7-12-21-35-27-16-18-28(19-17-27)36-23-26-14-9-8-10-15-26/h8-10,13-19,24,29H,3-7,11-12,20-23H2,1-2H3,(H2,31,33)(H,32,34)/b25-13+.
What are the key properties of (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide?
(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide has a molecular weight of 493.69 g/mol, XLogP of 6.20, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide is sourced from PubChem (CID 142204742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).