(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine

C21H31N7O3 — CID 164908920

IUPAC(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine
SMILESNc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C16H23N3O3.C5H8N4/c17-14-3-1-2-4-15(14)22-16(20)19-7-5-13(6-8-19)18-9-11-21-12-10-18;6-3-1-2-4(7)9-5(3)8/h1-4,13H,5-12,17H2;1-2H,6H2,(H4,7,8,9)
InChIKeyYTRMNGCUFUZHHP-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.39
Rot. Bonds2

About (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine

(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine (PubChem CID 164908920) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine.

Molecular Properties

Compound Name(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine
PubChem CID164908920
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine
SMILESNc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C16H23N3O3.C5H8N4/c17-14-3-1-2-4-15(14)22-16(20)19-7-5-13(6-8-19)18-9-11-21-12-10-18;6-3-1-2-4(7)9-5(3)8/h1-4,13H,5-12,17H2;1-2H,6H2,(H4,7,8,9)
InChIKeyYTRMNGCUFUZHHP-UHFFFAOYSA-N
XLogP1.39
TPSA158.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine?
The IUPAC name of (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine (CID 164908920) is (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine.
What is the SMILES notation for (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine?
The canonical SMILES for (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine is Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine?
The InChIKey is YTRMNGCUFUZHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C5H8N4/c17-14-3-1-2-4-15(14)22-16(20)19-7-5-13(6-8-19)18-9-11-21-12-10-18;6-3-1-2-4(7)9-5(3)8/h1-4,13H,5-12,17H2;1-2H,6H2,(H4,7,8,9).
What are the key properties of (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine?
(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine has a molecular weight of 429.53 g/mol, XLogP of 1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine is sourced from PubChem (CID 164908920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).