4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid

C20H25NO3 — CID 146135567

IUPAC4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid
SMILESCCc1oc(C(=O)O)cc1CN1CCc2ccccc2C(C)(C)C1
InChIInChI=1S/C20H25NO3/c1-4-17-15(11-18(24-17)19(22)23)12-21-10-9-14-7-5-6-8-16(14)20(2,3)13-21/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,23)
InChIKeyRUEZVPSWCYXMKS-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.88
Rot. Bonds4

About 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid

4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid (PubChem CID 146135567) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid
PubChem CID146135567
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid
SMILESCCc1oc(C(=O)O)cc1CN1CCc2ccccc2C(C)(C)C1
InChIInChI=1S/C20H25NO3/c1-4-17-15(11-18(24-17)19(22)23)12-21-10-9-14-7-5-6-8-16(14)20(2,3)13-21/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,23)
InChIKeyRUEZVPSWCYXMKS-UHFFFAOYSA-N
XLogP3.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid with MolForge

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Related Compounds

5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
5-ethyl-4-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 154771285
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid
CID 154913371
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 136558435
5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 46997339
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
CID 97436355
2-ethyl-5-[(2-methyl-1,3-dihydroinden-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822622
5-ethyl-N-[(1-phenyltetrazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 119059323
5-ethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 131898045
(5-bromofuran-2-yl)-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
CID 110750128

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid?
The IUPAC name of 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid (CID 146135567) is 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid is CCc1oc(C(=O)O)cc1CN1CCc2ccccc2C(C)(C)C1.
What is the InChIKey of 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid?
The InChIKey is RUEZVPSWCYXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-17-15(11-18(24-17)19(22)23)12-21-10-9-14-7-5-6-8-16(14)20(2,3)13-21/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,23).
What are the key properties of 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid?
4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)methyl]-5-ethylfuran-2-carboxylic acid is sourced from PubChem (CID 146135567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).