N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide

C14H27N3O — CID 54967296

IUPACN-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide
SMILESCCCCNC(=O)C(C)NC1CCN2CCCC12
InChIInChI=1S/C14H27N3O/c1-3-4-8-15-14(18)11(2)16-12-7-10-17-9-5-6-13(12)17/h11-13,16H,3-10H2,1-2H3,(H,15,18)
InChIKeyPGFHOQCZSQHXCG-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.12
Rot. Bonds6

About N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide

N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide (PubChem CID 54967296) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide.

Molecular Properties

Compound NameN-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide
PubChem CID54967296
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide
SMILESCCCCNC(=O)C(C)NC1CCN2CCCC12
InChIInChI=1S/C14H27N3O/c1-3-4-8-15-14(18)11(2)16-12-7-10-17-9-5-6-13(12)17/h11-13,16H,3-10H2,1-2H3,(H,15,18)
InChIKeyPGFHOQCZSQHXCG-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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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Related Compounds

N-butyl-2-[(2,3-dimethylcyclohexyl)amino]propanamide
CID 43113278
N-heptan-4-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752336
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)hexanamide
CID 54928683
2-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)propanamide
CID 43695810
2-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)butanamide
CID 62855383
(2S,3S)-2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methylpentanamide
CID 61155991
2-(1-azabicyclo[3.2.1]octan-4-ylamino)-N-propylpropanamide
CID 105363972
N-butyl-2-[(2,2-dimethylcyclopentyl)amino]propanamide
CID 79870432
N-(1-pyrrolidin-1-ylpropan-2-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853044
methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)butanoate
CID 113292420
N-butyl-2-(oxan-3-ylamino)propanamide
CID 63363455
(2R)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)propanoic acid
CID 78972537

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide?
The IUPAC name of N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide (CID 54967296) is N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide.
What is the SMILES notation for N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide?
The canonical SMILES for N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide is CCCCNC(=O)C(C)NC1CCN2CCCC12.
What is the InChIKey of N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide?
The InChIKey is PGFHOQCZSQHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-3-4-8-15-14(18)11(2)16-12-7-10-17-9-5-6-13(12)17/h11-13,16H,3-10H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide?
N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide has a molecular weight of 253.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propanamide is sourced from PubChem (CID 54967296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).