5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C18H17ClN2O4 — CID 51233148

IUPAC5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H17ClN2O4/c1-11(12-4-3-5-15(9-12)21(23)24)20(2)18(22)17-10-13-8-14(19)6-7-16(13)25-17/h3-9,11,17H,10H2,1-2H3
InChIKeyOBUSNRWRUJUMET-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.77
Rot. Bonds4

About 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51233148) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID51233148
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H17ClN2O4/c1-11(12-4-3-5-15(9-12)21(23)24)20(2)18(22)17-10-13-8-14(19)6-7-16(13)25-17/h3-9,11,17H,10H2,1-2H3
InChIKeyOBUSNRWRUJUMET-UHFFFAOYSA-N
XLogP3.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37494142
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488
2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 16960543
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 24624701
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 51222532
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 51233148) is 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is OBUSNRWRUJUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(12-4-3-5-15(9-12)21(23)24)20(2)18(22)17-10-13-8-14(19)6-7-16(13)25-17/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 360.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51233148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).