N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

C22H27BrN2O4 — CID 4068820

IUPACN-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(OC(C)C(=O)NN=Cc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C22H27BrN2O4/c1-4-5-6-13-28-18-7-9-19(10-8-18)29-16(2)22(26)25-24-15-17-14-20(27-3)11-12-21(17)23/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26)
InChIKeyNSEJOVIUQLEUQQ-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.94
Rot. Bonds11

About N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (PubChem CID 4068820) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
PubChem CID4068820
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(OC(C)C(=O)NN=Cc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C22H27BrN2O4/c1-4-5-6-13-28-18-7-9-19(10-8-18)29-16(2)22(26)25-24-15-17-14-20(27-3)11-12-21(17)23/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26)
InChIKeyNSEJOVIUQLEUQQ-UHFFFAOYSA-N
XLogP4.94
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 6002261
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 171979500
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 3948561
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]octadecanamide
CID 124632237
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-yloxypropanamide
CID 5335057
(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 7039460
2-(4-chlorophenoxy)-N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]propanamide
CID 5185765
(2S)-2-(2-bromophenoxy)-N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]propanamide
CID 1219362
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 1369435

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (CID 4068820) is N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is CCCCCOc1ccc(OC(C)C(=O)NN=Cc2cc(OC)ccc2Br)cc1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The InChIKey is NSEJOVIUQLEUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-4-5-6-13-28-18-7-9-19(10-8-18)29-16(2)22(26)25-24-15-17-14-20(27-3)11-12-21(17)23/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26).
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide has a molecular weight of 463.37 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is sourced from PubChem (CID 4068820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).