4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide

C17H25N3O — CID 151361349

IUPAC4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C17H25N3O/c18-17(19)13-5-7-16(8-6-13)21-10-2-9-20-11-14-3-1-4-15(14)12-20/h5-8,14-15H,1-4,9-12H2,(H3,18,19)/t14-,15+
InChIKeyOONRIJGISZTYKE-GASCZTMLSA-N
MW287.41 g/mol
LogP2.47
Rot. Bonds6

About 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide

4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide (PubChem CID 151361349) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
PubChem CID151361349
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C17H25N3O/c18-17(19)13-5-7-16(8-6-13)21-10-2-9-20-11-14-3-1-4-15(14)12-20/h5-8,14-15H,1-4,9-12H2,(H3,18,19)/t14-,15+
InChIKeyOONRIJGISZTYKE-GASCZTMLSA-N
XLogP2.47
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]benzenecarboximidamide
CID 61299819
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
CID 11399477
ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
CID 59869046
4-butoxybenzenecarboximidamide
CID 3015454

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide (CID 151361349) is 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN2C[C@H]3CCC[C@H]3C2)cc1.
What is the InChIKey of 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide?
The InChIKey is OONRIJGISZTYKE-GASCZTMLSA-N. The full InChI is InChI=1S/C17H25N3O/c18-17(19)13-5-7-16(8-6-13)21-10-2-9-20-11-14-3-1-4-15(14)12-20/h5-8,14-15H,1-4,9-12H2,(H3,18,19)/t14-,15+.
What are the key properties of 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide?
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide has a molecular weight of 287.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide is sourced from PubChem (CID 151361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).