(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide

C22H26N2O5 — CID 92863589

IUPAC(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O5/c1-3-4-5-12-26-18-7-9-19(10-8-18)29-16(2)22(25)24-23-14-17-6-11-20-21(13-17)28-15-27-20/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14+/t16-/m0/s1
InChIKeyRQIYOSNHFNRTLO-YQCVNYCESA-N
MW398.46 g/mol
LogP3.90
Rot. Bonds10

About (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide

(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide (PubChem CID 92863589) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
PubChem CID92863589
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O5/c1-3-4-5-12-26-18-7-9-19(10-8-18)29-16(2)22(25)24-23-14-17-6-11-20-21(13-17)28-15-27-20/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14+/t16-/m0/s1
InChIKeyRQIYOSNHFNRTLO-YQCVNYCESA-N
XLogP3.90
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 6002261
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 4068820
2-(4-tert-butylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]propanamide
CID 19208717
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide
CID 5436399
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 3948561
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
CID 21231511
(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 7039460
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The IUPAC name of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide (CID 92863589) is (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide is CCCCCOc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The InChIKey is RQIYOSNHFNRTLO-YQCVNYCESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-4-5-12-26-18-7-9-19(10-8-18)29-16(2)22(25)24-23-14-17-6-11-20-21(13-17)28-15-27-20/h6-11,13-14,16H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14+/t16-/m0/s1.
What are the key properties of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide?
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide is sourced from PubChem (CID 92863589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).