1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine

C22H34N4O2 — CID 111919963

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34N4O2/c1-2-23-22(25-18-10-11-26(16-18)19-6-3-4-7-19)24-15-17-8-9-20-21(14-17)28-13-5-12-27-20/h8-9,14,18-19H,2-7,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyFLNRTYQDBUYNHF-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.92
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine (PubChem CID 111919963) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
PubChem CID111919963
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34N4O2/c1-2-23-22(25-18-10-11-26(16-18)19-6-3-4-7-19)24-15-17-8-9-20-21(14-17)28-13-5-12-27-20/h8-9,14,18-19H,2-7,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyFLNRTYQDBUYNHF-UHFFFAOYSA-N
XLogP2.92
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 119150112
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919943
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111919269
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919261
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine (CID 111919963) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
The InChIKey is FLNRTYQDBUYNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-2-23-22(25-18-10-11-26(16-18)19-6-3-4-7-19)24-15-17-8-9-20-21(14-17)28-13-5-12-27-20/h8-9,14,18-19H,2-7,10-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine has a molecular weight of 386.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111919963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).