5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid

C19H23NO4 — CID 120821950

IUPAC5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)(C)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-4-15-14(18(22)23)10-16(24-15)17(21)20-12-19(2,3)11-13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeySOMUAAXIDGHNDB-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.54
Rot. Bonds7

About 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid

5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821950) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821950
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)(C)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-4-15-14(18(22)23)10-16(24-15)17(21)20-12-19(2,3)11-13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeySOMUAAXIDGHNDB-UHFFFAOYSA-N
XLogP3.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-[[2-methyl-2-(2-methylphenyl)propyl]carbamoyl]furan-3-carboxylic acid
CID 120821493
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190
2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822077
2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822408
3-amino-N-(2,2-dimethyl-3-phenylpropyl)benzamide
CID 119794357
2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701392
2-ethyl-5-[(2-methyl-1,3-dihydroinden-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822622
2-ethyl-5-[(4-hydroxy-2-phenylbutyl)carbamoyl]furan-3-carboxylic acid
CID 120821888
2-ethyl-5-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]furan-3-carboxylic acid
CID 120821740
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821950) is 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCC(C)(C)Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is SOMUAAXIDGHNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-15-14(18(22)23)10-16(24-15)17(21)20-12-19(2,3)11-13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).