3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid

C22H23N3O5 — CID 11361852

IUPAC3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)C(=O)C(CCC(=O)O)CC(=O)N3C)cc1
InChIInChI=1S/C22H23N3O5/c1-25-18-8-7-16(30-12-13-2-4-14(5-3-13)22(23)24)11-17(18)21(29)15(10-19(25)26)6-9-20(27)28/h2-5,7-8,11,15H,6,9-10,12H2,1H3,(H3,23,24)(H,27,28)
InChIKeyDERIXTLHNMLPTO-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.58
Rot. Bonds7

About 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid

3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid (PubChem CID 11361852) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid
PubChem CID11361852
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)C(=O)C(CCC(=O)O)CC(=O)N3C)cc1
InChIInChI=1S/C22H23N3O5/c1-25-18-8-7-16(30-12-13-2-4-14(5-3-13)22(23)24)11-17(18)21(29)15(10-19(25)26)6-9-20(27)28/h2-5,7-8,11,15H,6,9-10,12H2,1H3,(H3,23,24)(H,27,28)
InChIKeyDERIXTLHNMLPTO-UHFFFAOYSA-N
XLogP2.58
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905110
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10808900
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
CID 70066192
2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 91452655
3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 70066955
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid (CID 11361852) is 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)C(=O)C(CCC(=O)O)CC(=O)N3C)cc1.
What is the InChIKey of 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid?
The InChIKey is DERIXTLHNMLPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-25-18-8-7-16(30-12-13-2-4-14(5-3-13)22(23)24)11-17(18)21(29)15(10-19(25)26)6-9-20(27)28/h2-5,7-8,11,15H,6,9-10,12H2,1H3,(H3,23,24)(H,27,28).
What are the key properties of 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid?
3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid is sourced from PubChem (CID 11361852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).