[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate

C20H27N5O2 — CID 174266374

IUPAC[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
SMILESCCC(C)CC(C)CC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C20H27N5O2/c1-4-13(2)11-14(3)12-19(26)27-17-8-6-5-7-15(17)24-25-16-9-10-18(21)23-20(16)22/h5-10,13-14H,4,11-12H2,1-3H3,(H4,21,22,23)/b25-24+
InChIKeyHBQDGSTULFKKHU-OCOZRVBESA-N
MW369.47 g/mol
LogP5.03
Rot. Bonds8

About [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate (PubChem CID 174266374) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate.

Molecular Properties

Compound Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
PubChem CID174266374
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
SMILESCCC(C)CC(C)CC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C20H27N5O2/c1-4-13(2)11-14(3)12-19(26)27-17-8-6-5-7-15(17)24-25-16-9-10-18(21)23-20(16)22/h5-10,13-14H,4,11-12H2,1-3H3,(H4,21,22,23)/b25-24+
InChIKeyHBQDGSTULFKKHU-OCOZRVBESA-N
XLogP5.03
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine
CID 164908820
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] acetate
CID 164909288
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
CID 164909063
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
phenyl 3,5-dimethylheptanoate
CID 142632376
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] formate
CID 164908675
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 164909180
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-3-hydroxy-2-methylpropanoate
CID 174261142
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260658
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate
CID 175516329
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate?
The IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate (CID 174266374) is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate.
What is the SMILES notation for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate?
The canonical SMILES for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate is CCC(C)CC(C)CC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.
What is the InChIKey of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate?
The InChIKey is HBQDGSTULFKKHU-OCOZRVBESA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-13(2)11-14(3)12-19(26)27-17-8-6-5-7-15(17)24-25-16-9-10-18(21)23-20(16)22/h5-10,13-14H,4,11-12H2,1-3H3,(H4,21,22,23)/b25-24+.
What are the key properties of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate?
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate has a molecular weight of 369.47 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate is sourced from PubChem (CID 174266374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).