N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H22N2O6 — CID 55799501

IUPACN-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1ccc(OCCCCNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C20H22N2O6/c1-14-4-6-15(7-5-14)26-9-3-2-8-21-20(23)16-12-18-19(28-11-10-27-18)13-17(16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,23)
InChIKeyRIBZJIQXDSLBEP-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.26
Rot. Bonds8

About N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55799501) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55799501
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1ccc(OCCCCNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C20H22N2O6/c1-14-4-6-15(7-5-14)26-9-3-2-8-21-20(23)16-12-18-19(28-11-10-27-18)13-17(16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,23)
InChIKeyRIBZJIQXDSLBEP-UHFFFAOYSA-N
XLogP3.26
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 24538860
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
5-amino-2-methyl-N-[4-(4-methylphenoxy)butyl]benzamide;hydrochloride
CID 120622289
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55799501) is N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1ccc(OCCCCNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is RIBZJIQXDSLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-14-4-6-15(7-5-14)26-9-3-2-8-21-20(23)16-12-18-19(28-11-10-27-18)13-17(16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,23).
What are the key properties of N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55799501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).