2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

C14H26N4O2 — CID 76921626

IUPAC2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC1CCN2CCCC12)C(N)=NO
InChIInChI=1S/C14H26N4O2/c1-3-14(4-2,12(15)17-20)13(19)16-10-7-9-18-8-5-6-11(10)18/h10-11,20H,3-9H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyLIAPBQIFSPHSFC-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.89
Rot. Bonds5

About 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76921626) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound Name2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76921626
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC1CCN2CCCC12)C(N)=NO
InChIInChI=1S/C14H26N4O2/c1-3-14(4-2,12(15)17-20)13(19)16-10-7-9-18-8-5-6-11(10)18/h10-11,20H,3-9H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyLIAPBQIFSPHSFC-UHFFFAOYSA-N
XLogP0.89
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxycyclohexyl)butanamide
CID 76941448
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylpropanamide
CID 61264414
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methoxycyclopentyl)butanamide
CID 76934467
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methyl-2-(methylamino)propanamide
CID 62836029
2-(2-aminocyclohexyl)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)acetamide
CID 62781118
1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
CID 115585906
2-(tert-butylamino)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)acetamide
CID 78953701
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
N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920246
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)butanediamide
CID 54928214

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76921626) is 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)NC1CCN2CCCC12)C(N)=NO.
What is the InChIKey of 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is LIAPBQIFSPHSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-3-14(4-2,12(15)17-20)13(19)16-10-7-9-18-8-5-6-11(10)18/h10-11,20H,3-9H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 282.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76921626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).