N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

C25H22N2O5 — CID 16960532

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C25H22N2O5/c1-17(18-9-8-10-19(15-18)27(29)30)26(2)25(28)24-22(16-31-20-11-4-3-5-12-20)21-13-6-7-14-23(21)32-24/h3-15,17H,16H2,1-2H3
InChIKeyXEXVHCUVHWIYJS-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.75
Rot. Bonds7

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 16960532) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
PubChem CID16960532
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C25H22N2O5/c1-17(18-9-8-10-19(15-18)27(29)30)26(2)25(28)24-22(16-31-20-11-4-3-5-12-20)21-13-6-7-14-23(21)32-24/h3-15,17H,16H2,1-2H3
InChIKeyXEXVHCUVHWIYJS-UHFFFAOYSA-N
XLogP5.75
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3908224
N-methyl-3-(phenoxymethyl)-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
CID 55675605
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
N-(2-anilino-2-oxoethyl)-N-methyl-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 46808303
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
N,N-bis(2-methoxyethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 36840872
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (CID 16960532) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?
The InChIKey is XEXVHCUVHWIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-17(18-9-8-10-19(15-18)27(29)30)26(2)25(28)24-22(16-31-20-11-4-3-5-12-20)21-13-6-7-14-23(21)32-24/h3-15,17H,16H2,1-2H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16960532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).