N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H20N2O6 — CID 18118576

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccc(C)cc1CN(C)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H20N2O6/c1-12-4-5-16(25-3)13(8-12)11-20(2)19(22)14-9-17-18(27-7-6-26-17)10-15(14)21(23)24/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyYVUUAPUYFHLHHX-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.96
Rot. Bonds5

About N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 18118576) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID18118576
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccc(C)cc1CN(C)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H20N2O6/c1-12-4-5-16(25-3)13(8-12)11-20(2)19(22)14-9-17-18(27-7-6-26-17)10-15(14)21(23)24/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyYVUUAPUYFHLHHX-UHFFFAOYSA-N
XLogP2.96
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18112545
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
2,3-dichloro-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 18118556
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194104
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 18118576) is N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1ccc(C)cc1CN(C)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YVUUAPUYFHLHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-4-5-16(25-3)13(8-12)11-20(2)19(22)14-9-17-18(27-7-6-26-17)10-15(14)21(23)24/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 18118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).