[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate

C19H21N5O5 — CID 164909098

IUPAC[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(/N=N/c2ccccc2)c(NC(=O)OC)nc1NC(C)=O
InChIInChI=1S/C19H21N5O5/c1-4-8-16(26)29-15-11-14(24-23-13-9-6-5-7-10-13)17(22-19(27)28-3)21-18(15)20-12(2)25/h5-7,9-11H,4,8H2,1-3H3,(H2,20,21,22,25,27)/b24-23+
InChIKeyYLSKUICPISSQFH-WCWDXBQESA-N
MW399.41 g/mol
LogP4.34
Rot. Bonds7

About [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate

[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate (PubChem CID 164909098) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate.

Molecular Properties

Compound Name[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate
PubChem CID164909098
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(/N=N/c2ccccc2)c(NC(=O)OC)nc1NC(C)=O
InChIInChI=1S/C19H21N5O5/c1-4-8-16(26)29-15-11-14(24-23-13-9-6-5-7-10-13)17(22-19(27)28-3)21-18(15)20-12(2)25/h5-7,9-11H,4,8H2,1-3H3,(H2,20,21,22,25,27)/b24-23+
InChIKeyYLSKUICPISSQFH-WCWDXBQESA-N
XLogP4.34
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,6-Diamino-5-phenyldiazenyl-3-pyridinyl) 2,2,2-trifluoroacetate
CID 156115398
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-5-phenoxy-3-pyridinyl]carbamothioyl]carbamate
CID 21485978
Ethyl 3-oxo-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]propanoate
CID 58346173
Ethyl 2-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]carbamoylamino]acetate
CID 68300323
[1-[(6-Amino-5-methoxy-2-pyridinyl)amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68466469
1,1-Dimethylethyl (2-{[6-amino-5-(methyloxy)-2-pyridinyl]amino}-1,1-dimethyl-2-oxoethyl)carbamate
CID 69134840
3-Methoxy-5-phenyldiazenylpyridine-2,6-diamine
CID 156115366
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164908587
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-aminopropanoate
CID 164908588
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
CID 164908592
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 164908596

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate?
The IUPAC name of [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate (CID 164909098) is [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate.
What is the SMILES notation for [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate?
The canonical SMILES for [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate is CCCC(=O)Oc1cc(/N=N/c2ccccc2)c(NC(=O)OC)nc1NC(C)=O.
What is the InChIKey of [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate?
The InChIKey is YLSKUICPISSQFH-WCWDXBQESA-N. The full InChI is InChI=1S/C19H21N5O5/c1-4-8-16(26)29-15-11-14(24-23-13-9-6-5-7-10-13)17(22-19(27)28-3)21-18(15)20-12(2)25/h5-7,9-11H,4,8H2,1-3H3,(H2,20,21,22,25,27)/b24-23+.
What are the key properties of [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate?
[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate has a molecular weight of 399.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate is sourced from PubChem (CID 164909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).