5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C16H23N3O3 — CID 173060435

IUPAC5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(C(N)=NO)ccc21
InChIInChI=1S/C16H23N3O3/c1-16(2,3)13-9-19(15(20)21)7-6-10-8-11(14(17)18-22)4-5-12(10)13/h4-5,8,13,22H,6-7,9H2,1-3H3,(H2,17,18)(H,20,21)
InChIKeyFCLLIAXUNWRVKU-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.45
Rot. Bonds1

About 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 173060435) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID173060435
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(C(N)=NO)ccc21
InChIInChI=1S/C16H23N3O3/c1-16(2,3)13-9-19(15(20)21)7-6-10-8-11(14(17)18-22)4-5-12(10)13/h4-5,8,13,22H,6-7,9H2,1-3H3,(H2,17,18)(H,20,21)
InChIKeyFCLLIAXUNWRVKU-UHFFFAOYSA-N
XLogP2.45
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69123234
5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69348795
5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69340000
5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69339854
5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 68734894
1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 173060421
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 67284285
3-(3,5-dimethylpiperidine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43333169
5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 123494249
1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956705
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 173060435) is 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCc2cc(C(N)=NO)ccc21.
What is the InChIKey of 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is FCLLIAXUNWRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)13-9-19(15(20)21)7-6-10-8-11(14(17)18-22)4-5-12(10)13/h4-5,8,13,22H,6-7,9H2,1-3H3,(H2,17,18)(H,20,21).
What are the key properties of 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 173060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).