ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate

C25H29N5O3 — CID 130350237

IUPACethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3C)ccc2NC(N=NN)C1
InChIInChI=1S/C25H29N5O3/c1-3-33-25(32)20-14-19-13-17(7-9-22(19)27-23(15-20)28-29-26)21-8-6-18(12-16(21)2)24(31)30-10-4-5-11-30/h6-9,12-14,23,27H,3-5,10-11,15H2,1-2H3,(H2,26,28)
InChIKeyGAQRKNADQCXVHV-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate

ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 130350237) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID130350237
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3C)ccc2NC(N=NN)C1
InChIInChI=1S/C25H29N5O3/c1-3-33-25(32)20-14-19-13-17(7-9-22(19)27-23(15-20)28-29-26)21-8-6-18(12-16(21)2)24(31)30-10-4-5-11-30/h6-9,12-14,23,27H,3-5,10-11,15H2,1-2H3,(H2,26,28)
InChIKeyGAQRKNADQCXVHV-UHFFFAOYSA-N
XLogP4.31
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 129058392
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-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 130350216
ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate
CID 130350207
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
[4-[2-(aminomethyl)-5-methylphenyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 142916113
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
fluoro 2-amino-7-[2-methyl-4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 130350238
[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170210159
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate (CID 130350237) is ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3C)ccc2NC(N=NN)C1.
What is the InChIKey of ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is GAQRKNADQCXVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-3-33-25(32)20-14-19-13-17(7-9-22(19)27-23(15-20)28-29-26)21-8-6-18(12-16(21)2)24(31)30-10-4-5-11-30/h6-9,12-14,23,27H,3-5,10-11,15H2,1-2H3,(H2,26,28).
What are the key properties of ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 130350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).