N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide

C14H27N3O — CID 60851631

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H27N3O/c1-11(2)15-7-3-4-14(18)16-13-10-17-8-5-12(13)6-9-17/h11-13,15H,3-10H2,1-2H3,(H,16,18)
InChIKeyROERBJXXOIXYNQ-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.98
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide (PubChem CID 60851631) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide
PubChem CID60851631
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H27N3O/c1-11(2)15-7-3-4-14(18)16-13-10-17-8-5-12(13)6-9-17/h11-13,15H,3-10H2,1-2H3,(H,16,18)
InChIKeyROERBJXXOIXYNQ-UHFFFAOYSA-N
XLogP0.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide (CID 60851631) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide?
The InChIKey is ROERBJXXOIXYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-11(2)15-7-3-4-14(18)16-13-10-17-8-5-12(13)6-9-17/h11-13,15H,3-10H2,1-2H3,(H,16,18).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide has a molecular weight of 253.39 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60851631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).