2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid

C16H22N4O5S — CID 169137476

IUPAC2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
SMILESCCCN(OCCN)C(=O)C1=Cc2ccc(S(=O)(=O)O)cc2N=C(N)C1
InChIInChI=1S/C16H22N4O5S/c1-2-6-20(25-7-5-17)16(21)12-8-11-3-4-13(26(22,23)24)10-14(11)19-15(18)9-12/h3-4,8,10H,2,5-7,9,17H2,1H3,(H2,18,19)(H,22,23,24)
InChIKeyOYJQLDAWWAGTEY-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.84
Rot. Bonds7

About 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid

2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid (PubChem CID 169137476) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid.

Molecular Properties

Compound Name2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
PubChem CID169137476
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
SMILESCCCN(OCCN)C(=O)C1=Cc2ccc(S(=O)(=O)O)cc2N=C(N)C1
InChIInChI=1S/C16H22N4O5S/c1-2-6-20(25-7-5-17)16(21)12-8-11-3-4-13(26(22,23)24)10-14(11)19-15(18)9-12/h3-4,8,10H,2,5-7,9,17H2,1H3,(H2,18,19)(H,22,23,24)
InChIKeyOYJQLDAWWAGTEY-UHFFFAOYSA-N
XLogP0.84
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid?
The IUPAC name of 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid (CID 169137476) is 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid.
What is the SMILES notation for 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid?
The canonical SMILES for 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid is CCCN(OCCN)C(=O)C1=Cc2ccc(S(=O)(=O)O)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid?
The InChIKey is OYJQLDAWWAGTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-2-6-20(25-7-5-17)16(21)12-8-11-3-4-13(26(22,23)24)10-14(11)19-15(18)9-12/h3-4,8,10H,2,5-7,9,17H2,1H3,(H2,18,19)(H,22,23,24).
What are the key properties of 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid?
2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid has a molecular weight of 382.44 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid is sourced from PubChem (CID 169137476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).