3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide

C25H48N6O2 — CID 123147321

IUPAC3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide
SMILESCCC1(C)CCCC(CC#N)CN(C)C(C(C(=O)NC2CNCCC2OC(C)C)C(N)N)C1
InChIInChI=1S/C25H48N6O2/c1-6-25(4)11-7-8-18(9-12-26)16-31(5)20(14-25)22(23(27)28)24(32)30-19-15-29-13-10-21(19)33-17(2)3/h17-23,29H,6-11,13-16,27-28H2,1-5H3,(H,30,32)
InChIKeyQODQGBSITRLLCM-UHFFFAOYSA-N
MW464.70 g/mol
LogP1.94
Rot. Bonds8

About 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide

3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide (PubChem CID 123147321) has the molecular formula C25H48N6O2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide
PubChem CID123147321
Molecular FormulaC25H48N6O2
Molecular Weight464.70 g/mol
Exact Mass464.38
IUPAC Name3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide
SMILESCCC1(C)CCCC(CC#N)CN(C)C(C(C(=O)NC2CNCCC2OC(C)C)C(N)N)C1
InChIInChI=1S/C25H48N6O2/c1-6-25(4)11-7-8-18(9-12-26)16-31(5)20(14-25)22(23(27)28)24(32)30-19-15-29-13-10-21(19)33-17(2)3/h17-23,29H,6-11,13-16,27-28H2,1-5H3,(H,30,32)
InChIKeyQODQGBSITRLLCM-UHFFFAOYSA-N
XLogP1.94
TPSA129.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide (CID 123147321) is 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide is CCC1(C)CCCC(CC#N)CN(C)C(C(C(=O)NC2CNCCC2OC(C)C)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide?
The InChIKey is QODQGBSITRLLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O2/c1-6-25(4)11-7-8-18(9-12-26)16-31(5)20(14-25)22(23(27)28)24(32)30-19-15-29-13-10-21(19)33-17(2)3/h17-23,29H,6-11,13-16,27-28H2,1-5H3,(H,30,32).
What are the key properties of 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide?
3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide has a molecular weight of 464.70 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide is sourced from PubChem (CID 123147321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).