1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H26IN5O2 — CID 119118059

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(N2CCCC2)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N5O2.HI/c21-20(24-16-4-5-17-18(13-16)27-11-3-10-26-17)23-14-15-6-7-22-19(12-15)25-8-1-2-9-25;/h4-7,12-13H,1-3,8-11,14H2,(H3,21,23,24);1H
InChIKeyXUEFGABBIPQRDB-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.39
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 119118059) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID119118059
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(N2CCCC2)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N5O2.HI/c21-20(24-16-4-5-17-18(13-16)27-11-3-10-26-17)23-14-15-6-7-22-19(12-15)25-8-1-2-9-25;/h4-7,12-13H,1-3,8-11,14H2,(H3,21,23,24);1H
InChIKeyXUEFGABBIPQRDB-UHFFFAOYSA-N
XLogP3.39
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087745
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111051021

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 119118059) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(N2CCCC2)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XUEFGABBIPQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c21-20(24-16-4-5-17-18(13-16)27-11-3-10-26-17)23-14-15-6-7-22-19(12-15)25-8-1-2-9-25;/h4-7,12-13H,1-3,8-11,14H2,(H3,21,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119118059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).