2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide

C24H30N6O — CID 129058503

IUPAC2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C3=CC(C#N)=CCC3)cc2NC(N=NN)C1
InChIInChI=1S/C24H30N6O/c1-3-10-30(11-4-2)24(31)21-13-20-9-8-19(18-7-5-6-17(12-18)16-25)14-22(20)27-23(15-21)28-29-26/h6,8-9,12-14,23,27H,3-5,7,10-11,15H2,1-2H3,(H2,26,28)
InChIKeyHKYZJZWYIPMZKQ-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.81
Rot. Bonds7

About 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide (PubChem CID 129058503) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
PubChem CID129058503
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C3=CC(C#N)=CCC3)cc2NC(N=NN)C1
InChIInChI=1S/C24H30N6O/c1-3-10-30(11-4-2)24(31)21-13-20-9-8-19(18-7-5-6-17(12-18)16-25)14-22(20)27-23(15-21)28-29-26/h6,8-9,12-14,23,27H,3-5,7,10-11,15H2,1-2H3,(H2,26,28)
InChIKeyHKYZJZWYIPMZKQ-UHFFFAOYSA-N
XLogP4.81
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetic acid
CID 131969079
cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131968965
2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 131969061
2-methylpropyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969060
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-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058389
cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969171
5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide
CID 147323094
butyl 2-[4-[2-(aminodiazenyl)-4-[3-nitrosopropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
CID 131969004
2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
CID 129058401
2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
CID 131969207
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868

Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide (CID 129058503) is 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C3=CC(C#N)=CCC3)cc2NC(N=NN)C1.
What is the InChIKey of 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The InChIKey is HKYZJZWYIPMZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-3-10-30(11-4-2)24(31)21-13-20-9-8-19(18-7-5-6-17(12-18)16-25)14-22(20)27-23(15-21)28-29-26/h6,8-9,12-14,23,27H,3-5,7,10-11,15H2,1-2H3,(H2,26,28).
What are the key properties of 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminodiazenyl)-8-(3-cyanocyclohexa-1,3-dien-1-yl)-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).