4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide

C17H19N3O3 — CID 88832876

IUPAC4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide
SMILESCCOC1=CC(C(=O)Nc2ccccc2)=C(OCC)CC1=[N+]=[N-]
InChIInChI=1S/C17H19N3O3/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)17(21)19-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyJENLYMXPECXYAE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.91
Rot. Bonds6

About 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide

4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 88832876) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide
PubChem CID88832876
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide
SMILESCCOC1=CC(C(=O)Nc2ccccc2)=C(OCC)CC1=[N+]=[N-]
InChIInChI=1S/C17H19N3O3/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)17(21)19-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyJENLYMXPECXYAE-UHFFFAOYSA-N
XLogP2.91
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
1-N'-(2-ethoxyphenyl)-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108980570
ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
CID 20573943
4-[2-(2-ethoxybenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4926492
N-(4-ethoxy-3,5-dimethylphenyl)benzamide
CID 13343221
4-(difluoromethoxy)-3-ethoxy-N-phenylbenzamide
CID 3461612
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 836714
2-N-(2-ethoxyphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090848
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864

Frequently Asked Questions

What is the IUPAC name of 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide (CID 88832876) is 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide is CCOC1=CC(C(=O)Nc2ccccc2)=C(OCC)CC1=[N+]=[N-].
What is the InChIKey of 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JENLYMXPECXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)17(21)19-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,19,21).
What are the key properties of 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide?
4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-2,5-diethoxy-N-phenylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88832876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).