(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine

C22H35N7O2 — CID 164909242

IUPAC(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine
SMILESCCCN(CC)C1CCN(C(=O)Oc2ccccc2N)CC1.Nc1ccc(N)c(N)n1
InChIInChI=1S/C17H27N3O2.C5H8N4/c1-3-11-19(4-2)14-9-12-20(13-10-14)17(21)22-16-8-6-5-7-15(16)18;6-3-1-2-4(7)9-5(3)8/h5-8,14H,3-4,9-13,18H2,1-2H3;1-2H,6H2,(H4,7,8,9)
InChIKeyQESLDIXCQCIHLL-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.79
Rot. Bonds5

About (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine

(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine (PubChem CID 164909242) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine.

Molecular Properties

Compound Name(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine
PubChem CID164909242
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine
SMILESCCCN(CC)C1CCN(C(=O)Oc2ccccc2N)CC1.Nc1ccc(N)c(N)n1
InChIInChI=1S/C17H27N3O2.C5H8N4/c1-3-11-19(4-2)14-9-12-20(13-10-14)17(21)22-16-8-6-5-7-15(16)18;6-3-1-2-4(7)9-5(3)8/h5-8,14H,3-4,9-13,18H2,1-2H3;1-2H,6H2,(H4,7,8,9)
InChIKeyQESLDIXCQCIHLL-UHFFFAOYSA-N
XLogP2.79
TPSA149.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine?
The IUPAC name of (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine (CID 164909242) is (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine.
What is the SMILES notation for (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine?
The canonical SMILES for (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine is CCCN(CC)C1CCN(C(=O)Oc2ccccc2N)CC1.Nc1ccc(N)c(N)n1.
What is the InChIKey of (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine?
The InChIKey is QESLDIXCQCIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C5H8N4/c1-3-11-19(4-2)14-9-12-20(13-10-14)17(21)22-16-8-6-5-7-15(16)18;6-3-1-2-4(7)9-5(3)8/h5-8,14H,3-4,9-13,18H2,1-2H3;1-2H,6H2,(H4,7,8,9).
What are the key properties of (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine?
(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine has a molecular weight of 429.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine is sourced from PubChem (CID 164909242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).