1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

C26H33NO4 — CID 22329260

IUPAC1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3CC(C)C)cc1
InChIInChI=1S/C26H33NO4/c1-4-13-30-14-15-31-24-8-5-20(6-9-24)21-7-10-25-23(16-21)17-22(26(28)29)11-12-27(25)18-19(2)3/h5-10,16-17,19H,4,11-15,18H2,1-3H3,(H,28,29)
InChIKeyLKYSQVHJNIRFNE-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.49
Rot. Bonds10

About 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 22329260) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID22329260
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3CC(C)C)cc1
InChIInChI=1S/C26H33NO4/c1-4-13-30-14-15-31-24-8-5-20(6-9-24)21-7-10-25-23(16-21)17-22(26(28)29)11-12-27(25)18-19(2)3/h5-10,16-17,19H,4,11-15,18H2,1-3H3,(H,28,29)
InChIKeyLKYSQVHJNIRFNE-UHFFFAOYSA-N
XLogP5.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009409
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013555
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013549
1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329233
1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 22329141
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 10233302
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[N-hydroxy-C-[(1-propylimidazol-2-yl)methyl]carbonimidoyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 173179935
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (CID 22329260) is 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3CC(C)C)cc1.
What is the InChIKey of 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is LKYSQVHJNIRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-13-30-14-15-31-24-8-5-20(6-9-24)21-7-10-25-23(16-21)17-22(26(28)29)11-12-27(25)18-19(2)3/h5-10,16-17,19H,4,11-15,18H2,1-3H3,(H,28,29).
What are the key properties of 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 22329260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).