3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide

C26H47FN5O3+ — CID 123559259

IUPAC3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC=C(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2OC2CCOC2)C(N)N)C1
InChIInChI=1S/C26H46FN5O3/c1-4-10-26(5-2)11-6-7-18(27)16-32(3)21(14-26)23(24(28)29)25(33)31-20-15-30-12-8-22(20)35-19-9-13-34-17-19/h7,16,19-24,30H,4-6,8-15,17,28-29H2,1-3H3/p+1/b18-7?,32-16-
InChIKeyJRGWULDWYCVLLM-DBAIBTBJSA-O
MW496.69 g/mol
LogP1.81
Rot. Bonds9

About 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide (PubChem CID 123559259) has the molecular formula C26H47FN5O3+ and a molecular weight of 496.69 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
PubChem CID123559259
Molecular FormulaC26H47FN5O3+
Molecular Weight496.69 g/mol
Exact Mass496.37
IUPAC Name3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC=C(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2OC2CCOC2)C(N)N)C1
InChIInChI=1S/C26H46FN5O3/c1-4-10-26(5-2)11-6-7-18(27)16-32(3)21(14-26)23(24(28)29)25(33)31-20-15-30-12-8-22(20)35-19-9-13-34-17-19/h7,16,19-24,30H,4-6,8-15,17,28-29H2,1-3H3/p+1/b18-7?,32-16-
InChIKeyJRGWULDWYCVLLM-DBAIBTBJSA-O
XLogP1.81
TPSA114.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(7-chloro-4-ethyl-1-azoniacycloocta-1,7,8-trien-2-yl)-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]propanamide
CID 163981092
3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide
CID 163415935
3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
CID 155150957
2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134577718
2-amino-6-chloro-N-[4-(oxan-3-yloxy)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643867
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123631211
3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
CID 155150624
oxolan-3-yl 3-propylpiperidine-3-carboxylate
CID 55212942
3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
CID 163523990
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.1]nonan-8-yl)propanamide
CID 134321511
3,3-diamino-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 138645891
(2R)-2-amino-N-[(3S,4R)-3-hydroxyoxepan-4-yl]-4-methylpentanamide
CID 59921664

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide (CID 123559259) is 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide is CCCC1(CC)CCC=C(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2OC2CCOC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The InChIKey is JRGWULDWYCVLLM-DBAIBTBJSA-O. The full InChI is InChI=1S/C26H46FN5O3/c1-4-10-26(5-2)11-6-7-18(27)16-32(3)21(14-26)23(24(28)29)25(33)31-20-15-30-12-8-22(20)35-19-9-13-34-17-19/h7,16,19-24,30H,4-6,8-15,17,28-29H2,1-3H3/p+1/b18-7?,32-16-.
What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide has a molecular weight of 496.69 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 123559259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).