(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium

C19H20N3O4+ — CID 7407855

IUPAC(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(O)=C[N+]#N)cc1OC
InChIInChI=1S/C19H19N3O4/c1-25-17-9-8-14(11-18(17)26-2)19(24)22-15(16(23)12-21-20)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H-,22,23,24)/p+1/t15-/m0/s1
InChIKeyRLLXQPFAIRZAQX-HNNXBMFYSA-O
MW354.39 g/mol
LogP3.30
Rot. Bonds7

About (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium

(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium (PubChem CID 7407855) has the molecular formula C19H20N3O4+ and a molecular weight of 354.39 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium
PubChem CID7407855
Molecular FormulaC19H20N3O4+
Molecular Weight354.39 g/mol
Exact Mass354.14
IUPAC Name(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(O)=C[N+]#N)cc1OC
InChIInChI=1S/C19H19N3O4/c1-25-17-9-8-14(11-18(17)26-2)19(24)22-15(16(23)12-21-20)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H-,22,23,24)/p+1/t15-/m0/s1
InChIKeyRLLXQPFAIRZAQX-HNNXBMFYSA-O
XLogP3.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 3513552
methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
CID 51064831
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 120512153
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
CID 175958288
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium?
The IUPAC name of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium (CID 7407855) is (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium.
What is the SMILES notation for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium?
The canonical SMILES for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium is COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(O)=C[N+]#N)cc1OC.
What is the InChIKey of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium?
The InChIKey is RLLXQPFAIRZAQX-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H19N3O4/c1-25-17-9-8-14(11-18(17)26-2)19(24)22-15(16(23)12-21-20)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H-,22,23,24)/p+1/t15-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium?
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium has a molecular weight of 354.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium is sourced from PubChem (CID 7407855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).