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

C24H31N5O2 — CID 131969061

IUPAC2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(OCc3ccccc3)cc2NC(N=NN)C1
InChIInChI=1S/C24H31N5O2/c1-3-12-29(13-4-2)24(30)20-14-19-10-11-21(31-17-18-8-6-5-7-9-18)16-22(19)26-23(15-20)27-28-25/h5-11,14,16,23,26H,3-4,12-13,15,17H2,1-2H3,(H2,25,27)
InChIKeyREWMMKWFICORRF-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.77
Rot. Bonds9

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

2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide (PubChem CID 131969061) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
PubChem CID131969061
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(OCc3ccccc3)cc2NC(N=NN)C1
InChIInChI=1S/C24H31N5O2/c1-3-12-29(13-4-2)24(30)20-14-19-10-11-21(31-17-18-8-6-5-7-9-18)16-22(19)26-23(15-20)27-28-25/h5-11,14,16,23,26H,3-4,12-13,15,17H2,1-2H3,(H2,25,27)
InChIKeyREWMMKWFICORRF-UHFFFAOYSA-N
XLogP4.77
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide (CID 131969061) is 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(OCc3ccccc3)cc2NC(N=NN)C1.
What is the InChIKey of 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The InChIKey is REWMMKWFICORRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-12-29(13-4-2)24(30)20-14-19-10-11-21(31-17-18-8-6-5-7-9-18)16-22(19)26-23(15-20)27-28-25/h5-11,14,16,23,26H,3-4,12-13,15,17H2,1-2H3,(H2,25,27).
What are the key properties of 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminodiazenyl)-8-phenylmethoxy-N,N-dipropyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 131969061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).