2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid

C14H16N2O4 — CID 155406733

IUPAC2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
SMILESCCOC(O)C1=Cc2ccc(C(=O)O)cc2N=C(N)C1
InChIInChI=1S/C14H16N2O4/c1-2-20-14(19)10-5-8-3-4-9(13(17)18)6-11(8)16-12(15)7-10/h3-6,14,19H,2,7H2,1H3,(H2,15,16)(H,17,18)
InChIKeySOIHSIJQBUULCQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.52
Rot. Bonds4

About 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid

2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid (PubChem CID 155406733) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
PubChem CID155406733
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
SMILESCCOC(O)C1=Cc2ccc(C(=O)O)cc2N=C(N)C1
InChIInChI=1S/C14H16N2O4/c1-2-20-14(19)10-5-8-3-4-9(13(17)18)6-11(8)16-12(15)7-10/h3-6,14,19H,2,7H2,1H3,(H2,15,16)(H,17,18)
InChIKeySOIHSIJQBUULCQ-UHFFFAOYSA-N
XLogP1.52
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 155198749
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide
CID 146622550
5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
CID 164797171
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
CID 165081247
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143
2-amino-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 126704002
4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde
CID 129058559
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 66961829
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid?
The IUPAC name of 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid (CID 155406733) is 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid.
What is the SMILES notation for 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid?
The canonical SMILES for 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid is CCOC(O)C1=Cc2ccc(C(=O)O)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid?
The InChIKey is SOIHSIJQBUULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-20-14(19)10-5-8-3-4-9(13(17)18)6-11(8)16-12(15)7-10/h3-6,14,19H,2,7H2,1H3,(H2,15,16)(H,17,18).
What are the key properties of 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid?
2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid is sourced from PubChem (CID 155406733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).