N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide

C20H22N2O4 — CID 90580935

IUPACN'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC(O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-13-2-4-14(5-3-13)11-21-19(24)20(25)22-12-17(23)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,17,23H,8-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyPWSIPRKEXGVKNV-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.40
Rot. Bonds5

About N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 90580935) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID90580935
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC(O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-13-2-4-14(5-3-13)11-21-19(24)20(25)22-12-17(23)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,17,23H,8-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyPWSIPRKEXGVKNV-UHFFFAOYSA-N
XLogP1.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97042531
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(furan-2-ylmethyl)oxamide
CID 90580925
N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 97042537
ethyl N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]carbamate
CID 71803417
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbenzamide
CID 90580695
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(4-phenylphenyl)acetamide
CID 90580796
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbutanamide
CID 90580682
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 124514997
N'-(2-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 71803499
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)propanamide
CID 86263918
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]cyclobutanecarboxamide
CID 90580681
N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide
CID 97042470

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide (CID 90580935) is N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCC(O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is PWSIPRKEXGVKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-2-4-14(5-3-13)11-21-19(24)20(25)22-12-17(23)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,17,23H,8-9,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide?
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 354.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 90580935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).