[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate

C18H22N6O2 — CID 164908636

IUPAC[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate
SMILESCN1CCCCC1C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C18H22N6O2/c1-24-11-5-4-7-14(24)18(25)26-15-8-3-2-6-12(15)22-23-13-9-10-16(19)21-17(13)20/h2-3,6,8-10,14H,4-5,7,11H2,1H3,(H4,19,20,21)/b23-22+
InChIKeyJNGMJAMYNODXKS-GHVJWSGMSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds4

About [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate (PubChem CID 164908636) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate
PubChem CID164908636
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate
SMILESCN1CCCCC1C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C18H22N6O2/c1-24-11-5-4-7-14(24)18(25)26-15-8-3-2-6-12(15)22-23-13-9-10-16(19)21-17(13)20/h2-3,6,8-10,14H,4-5,7,11H2,1H3,(H4,19,20,21)/b23-22+
InChIKeyJNGMJAMYNODXKS-GHVJWSGMSA-N
XLogP3.05
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-((E)-{4-[2-(Diethylamino)ethoxy]phenyl}diazenyl)pyridine-2,6-diamine
CID 340027
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
2-[4-(6-fluoropyridin-2-yl)piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 171691037
N-(2-ethoxyphenyl)-4-(6-fluoropyridin-2-yl)-3-methylpiperazine-1-carboxamide
CID 172005190
4-[3-(4-Butoxyphenoxy)propyl]morpholine;3-phenyldiazenylpyridine-2,6-diamine;dihydrochloride
CID 117597052
2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
CID 58904610
Phenyl 1-pyridin-3-ylpiperidine-2-carboxylate
CID 139888356
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[6-(methylamino)-2-pyridinyl]acetamide;molecular hydrogen
CID 143242440
[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-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate?
The IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate (CID 164908636) is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate?
The canonical SMILES for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate is CN1CCCCC1C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.
What is the InChIKey of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate?
The InChIKey is JNGMJAMYNODXKS-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-24-11-5-4-7-14(24)18(25)26-15-8-3-2-6-12(15)22-23-13-9-10-16(19)21-17(13)20/h2-3,6,8-10,14H,4-5,7,11H2,1H3,(H4,19,20,21)/b23-22+.
What are the key properties of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate?
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 164908636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).