2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid

C25H31N5O4 — CID 131969079

IUPAC2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2NC(N=NN)C1
InChIInChI=1S/C25H31N5O4/c1-2-10-30(11-3-12-31)25(34)21-14-20-9-8-19(15-22(20)27-23(16-21)28-29-26)18-6-4-17(5-7-18)13-24(32)33/h4-9,14-15,23,27,31H,2-3,10-13,16H2,1H3,(H2,26,28)(H,32,33)
InChIKeyPRMYHGBHOZUNRU-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.45
Rot. Bonds10

About 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid

2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid (PubChem CID 131969079) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid
PubChem CID131969079
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2NC(N=NN)C1
InChIInChI=1S/C25H31N5O4/c1-2-10-30(11-3-12-31)25(34)21-14-20-9-8-19(15-22(20)27-23(16-21)28-29-26)18-6-4-17(5-7-18)13-24(32)33/h4-9,14-15,23,27,31H,2-3,10-13,16H2,1H3,(H2,26,28)(H,32,33)
InChIKeyPRMYHGBHOZUNRU-UHFFFAOYSA-N
XLogP3.45
TPSA140.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131968965
2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969060
cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969171
2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 131969061
2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058503
2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058408
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058389
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 58228544
butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969004

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid (CID 131969079) is 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2NC(N=NN)C1.
What is the InChIKey of 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid?
The InChIKey is PRMYHGBHOZUNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-2-10-30(11-3-12-31)25(34)21-14-20-9-8-19(15-22(20)27-23(16-21)28-29-26)18-6-4-17(5-7-18)13-24(32)33/h4-9,14-15,23,27,31H,2-3,10-13,16H2,1H3,(H2,26,28)(H,32,33).
What are the key properties of 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid?
2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 131969079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).