N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide

C28H35NO5 — CID 16748842

IUPACN-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide
SMILESCOc1ccc2c(C(=O)NCCCCCCCCCCCO)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C28H35NO5/c1-32-21-11-12-22-24(17-21)23-18-27-26(33-19-34-27)16-20(23)15-25(22)28(31)29-13-9-7-5-3-2-4-6-8-10-14-30/h11-12,15-18,30H,2-10,13-14,19H2,1H3,(H,29,31)
InChIKeyBAZCEXADMQGLON-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.96
Rot. Bonds13

About N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide

N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide (PubChem CID 16748842) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide
PubChem CID16748842
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC NameN-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide
SMILESCOc1ccc2c(C(=O)NCCCCCCCCCCCO)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C28H35NO5/c1-32-21-11-12-22-24(17-21)23-18-27-26(33-19-34-27)16-20(23)15-25(22)28(31)29-13-9-7-5-3-2-4-6-8-10-14-30/h11-12,15-18,30H,2-10,13-14,19H2,1H3,(H,29,31)
InChIKeyBAZCEXADMQGLON-UHFFFAOYSA-N
XLogP5.96
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide
CID 50905867
[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone
CID 16748944
N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843793
(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 87762915
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
2-hydroxy-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 43390117
N-(3-hydroxypropyl)-2,4-dimethoxybenzamide
CID 43390013
N-[6-[(2,4-dimethoxybenzoyl)amino]hexyl]-2,4-dimethoxybenzamide
CID 4051354
N-[8-[(2,4-dimethoxybenzoyl)amino]octyl]-2,4-dimethoxybenzamide
CID 3517424
N-(3-hydroxypropyl)-7-methoxy-2-methylquinoline-3-carboxamide
CID 78854787
N-butyl-6-methoxy-1H-indole-3-carboxamide
CID 113206507
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690

Frequently Asked Questions

What is the IUPAC name of N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide?
The IUPAC name of N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide (CID 16748842) is N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide.
What is the SMILES notation for N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide?
The canonical SMILES for N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide is COc1ccc2c(C(=O)NCCCCCCCCCCCO)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide?
The InChIKey is BAZCEXADMQGLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-32-21-11-12-22-24(17-21)23-18-27-26(33-19-34-27)16-20(23)15-25(22)28(31)29-13-9-7-5-3-2-4-6-8-10-14-30/h11-12,15-18,30H,2-10,13-14,19H2,1H3,(H,29,31).
What are the key properties of N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide?
N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide is sourced from PubChem (CID 16748842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).